SDF/Mol File of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate (C29H24F5NO5)
Identification of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate Chemical Compound
Chemical Formula | C29H24F5NO5 |
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Molecular Weight | 561.496576 g/mol |
IUPAC Name | (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate |
SMILES String | CCN(CC)c4ccc(C=C3Oc2cc(OC(=O)C(C)Oc1c(F)c(F)c(F)c(F)c1F)cc(C)c2C3=O)cc4 |
InChI | InChI=1S/C29H24F5NO5/c1-5-35(6-2)17-9-7-16(8-10-17)12-20-27(36)21-14(3)11-18(13-19(21)40-20)39-29(37)15(4)38-28-25(33)23(31)22(30)24(32)26(28)34/h7-13,15H,5-6H2,1-4H3/b20-12- |
InChIKey | CYQBPIUSTLEKDJ-NDENLUEZSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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Additional Information for Identifying (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate Molecule
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Chemical structure of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is available in chemical structure page of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
The molecular weight of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is available in molecular weight page of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
The chemical formula of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is given in chemical formula page of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is:
InChI=1S/C29H24F5NO5/c1-5-35(6-2)17-9-7-16(8-10-17)12-20-27(36)21-14(3)11-18(13-19(21)40-20)39-29(37)15(4)38-28-25(33)23(31)22(30)24(32)26(28)34/h7-13,15H,5-6H2,1-4H3/b20-12-
It can provide a standard way to encode the molecular information of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate is:
InChIKey=CYQBPIUSTLEKDJ-NDENLUEZSA-N
The InChIKey may allow easier web searches for (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate, but it needs to be linked to the full InChI to get back to the original structure of the (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
The (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate including the registry numbers are listed below, if available:
None available.
(2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate Identification Summary Frequently Asked Questions (FAQs)
What’s the (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate formula? |
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C29H24F5NO5 |
How many atoms and what elements are included in the (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate molecule? |
64 atom(s) - 24 Hydrogen atom(s), 29 Carbon atom(s), 1 Nitrogen atom(s), 5 Oxygen atom(s), and 5 Fluorine atom(s) |
How many chemical bonds and what kind of bonds are in the (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate structure? |
67 bond(s) - 43 non-H bond(s), 21 multiple bond(s), 9 rotatable bond(s), 3 double bond(s), 18 aromatic bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 1 ester(s) (aliphatic), 1 ketone(s) (aromatic), 1 tertiary amine(s) (aromatic), and 2 ether(s) (aromatic) |
What’s the (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate’s molar mass? |
561.496576 g/mol |
What’s the SMILES structure of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate? |
CCN(CC)c4ccc(C=C3Oc2cc(OC(=O)C(C)Oc1c(F)c(F)c(F)c(F)c1F)cc(C)c2C3=O)cc4 |
What’s the InChI code of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate? |
InChI=1S/C29H24F5NO5/c1-5-35(6-2)17-9-7-16(8-10-17)12-20-27(36)21-14(3)11-18(13-19(21)40-20)39-29(37)15(4)38-28-25(33)23(31)22(30)24(32)26(28)34/h7-13,15H,5-6H2,1-4H3/b20-12- |
What’s the InChIKey format of (2Z)-2-{[4-(diethylamino)phenyl]methylidene}-4-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-(2,3,4,5,6-pentafluorophenoxy)propanoate? |
CYQBPIUSTLEKDJ-NDENLUEZSA-N |
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