SDF/Mol File of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate (C23H13Cl3O4)
Identification of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate Chemical Compound
Chemical Formula | C23H13Cl3O4 |
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Molecular Weight | 459.70592 g/mol |
IUPAC Name | (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate |
SMILES String | ClC(C(=O)Oc2ccc1C(=O)C(Oc1c2)=Cc3c(Cl)cccc3Cl)c4ccccc4 |
InChI | InChI=1S/C23H13Cl3O4/c24-17-7-4-8-18(25)16(17)12-20-22(27)15-10-9-14(11-19(15)30-20)29-23(28)21(26)13-5-2-1-3-6-13/h1-12,21H/b20-12- |
InChIKey | VXJPOIMEQWCPNL-NDENLUEZSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate 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-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate 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-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate Molecule
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Chemical structure of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is available in chemical structure page of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate, 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-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
The molecular weight of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is available in molecular weight page of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate, 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-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
The chemical formula of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is given in chemical formula page of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate, 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-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is:
InChI=1S/C23H13Cl3O4/c24-17-7-4-8-18(25)16(17)12-20-22(27)15-10-9-14(11-19(15)30-20)29-23(28)21(26)13-5-2-1-3-6-13/h1-12,21H/b20-12-
It can provide a standard way to encode the molecular information of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate 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-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is:
InChIKey=VXJPOIMEQWCPNL-NDENLUEZSA-N
The InChIKey may allow easier web searches for (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate, but it needs to be linked to the full InChI to get back to the original structure of the (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
The (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate including the registry numbers are listed below, if available:
None available.
(2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate Identification Summary Frequently Asked Questions (FAQs)
What’s the (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate formula? |
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C23H13Cl3O4 |
How many atoms and what elements are included in the (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate molecule? |
43 atom(s) - 13 Hydrogen atom(s), 23 Carbon atom(s), 4 Oxygen atom(s), and 3 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate structure? |
46 bond(s) - 33 non-H bond(s), 21 multiple bond(s), 5 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), and 1 ether(s) (aromatic) |
What’s the (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate’s molar mass? |
459.70592 g/mol |
What’s the SMILES structure of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate? |
ClC(C(=O)Oc2ccc1C(=O)C(Oc1c2)=Cc3c(Cl)cccc3Cl)c4ccccc4 |
What’s the InChI code of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate? |
InChI=1S/C23H13Cl3O4/c24-17-7-4-8-18(25)16(17)12-20-22(27)15-10-9-14(11-19(15)30-20)29-23(28)21(26)13-5-2-1-3-6-13/h1-12,21H/b20-12- |
What’s the InChIKey format of (2Z)-2-[(2,6-dichlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate? |
VXJPOIMEQWCPNL-NDENLUEZSA-N |
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