SDF/Mol File of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate (C26H21ClO4)
Identification of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate Chemical Compound
![2D chemical structure image of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate](http://static.molinstincts.com/compound_common/2Z-2-4-ethylphenyl-methylidene-7-methyl-3-oxo-2-3-dihydro-1-benzofuran-2D-structure-CT1060630133.png)
| Chemical Formula | C26H21ClO4 |
|---|---|
| Molecular Weight | 432.89554 g/mol |
| IUPAC Name | (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate |
| SMILES String | CCc4ccc(C=C3Oc2c(C)c(OC(=O)C(Cl)c1ccccc1)ccc2C3=O)cc4 |
| InChI | InChI=1S/C26H21ClO4/c1-3-17-9-11-18(12-10-17)15-22-24(28)20-13-14-21(16(2)25(20)30-22)31-26(29)23(27)19-7-5-4-6-8-19/h4-15,23H,3H2,1-2H3/b22-15- |
| InChIKey | MVAPMLQRAIGJJZ-JCMHNJIXSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-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.
![3D chemical structure image of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate](http://static.molinstincts.com/compound_3d/2Z-2-4-ethylphenyl-methylidene-7-methyl-3-oxo-2-3-dihydro-1-benzofuran-3D-structure-CT1060630133.png)
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Additional Information for Identifying (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate Molecule
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Chemical structure of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is available in chemical structure page of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
The molecular weight of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is available in molecular weight page of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
The chemical formula of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is given in chemical formula page of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is:
InChI=1S/C26H21ClO4/c1-3-17-9-11-18(12-10-17)15-22-24(28)20-13-14-21(16(2)25(20)30-22)31-26(29)23(27)19-7-5-4-6-8-19/h4-15,23H,3H2,1-2H3/b22-15-
It can provide a standard way to encode the molecular information of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate is:
InChIKey=MVAPMLQRAIGJJZ-JCMHNJIXSA-N
The InChIKey may allow easier web searches for (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate
The (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate formula? |
|---|
| C26H21ClO4 |
| How many atoms and what elements are included in the (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate molecule? |
| 52 atom(s) - 21 Hydrogen atom(s), 26 Carbon atom(s), 4 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate structure? |
| 55 bond(s) - 34 non-H bond(s), 21 multiple bond(s), 6 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-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate’s molar mass? |
| 432.89554 g/mol |
| What’s the SMILES structure of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate? |
| CCc4ccc(C=C3Oc2c(C)c(OC(=O)C(Cl)c1ccccc1)ccc2C3=O)cc4 |
| What’s the InChI code of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate? |
| InChI=1S/C26H21ClO4/c1-3-17-9-11-18(12-10-17)15-22-24(28)20-13-14-21(16(2)25(20)30-22)31-26(29)23(27)19-7-5-4-6-8-19/h4-15,23H,3H2,1-2H3/b22-15- |
| What’s the InChIKey format of (2Z)-2-[(4-ethylphenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloro-2-phenylacetate? |
| MVAPMLQRAIGJJZ-JCMHNJIXSA-N |
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