SDF/Mol File of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate (C20H17ClO5)
Identification of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate Chemical Compound
![2D chemical structure image of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate](http://static.molinstincts.com/compound_common/2Z-2-2-ethoxyphenyl-methylidene-3-oxo-2-3-dihydro-1-benzofuran-6-yl-2-2D-structure-CT1060630530.png)
| Chemical Formula | C20H17ClO5 |
|---|---|
| Molecular Weight | 372.79898 g/mol |
| IUPAC Name | (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate |
| SMILES String | CCOc1ccccc1C=C3Oc2cc(OC(=O)C(C)Cl)ccc2C3=O |
| InChI | InChI=1S/C20H17ClO5/c1-3-24-16-7-5-4-6-13(16)10-18-19(22)15-9-8-14(11-17(15)26-18)25-20(23)12(2)21/h4-12H,3H2,1-2H3/b18-10- |
| InChIKey | ILAWVLZWMQVDRC-ZDLGFXPLSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate 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-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate 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-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate](http://static.molinstincts.com/compound_3d/2Z-2-2-ethoxyphenyl-methylidene-3-oxo-2-3-dihydro-1-benzofuran-6-yl-2-3D-structure-CT1060630530.png)
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate Molecule
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Chemical structure of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is available in chemical structure page of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, 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-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
The molecular weight of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is available in molecular weight page of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, 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-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
The chemical formula of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is given in chemical formula page of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, 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-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is:
InChI=1S/C20H17ClO5/c1-3-24-16-7-5-4-6-13(16)10-18-19(22)15-9-8-14(11-17(15)26-18)25-20(23)12(2)21/h4-12H,3H2,1-2H3/b18-10-
It can provide a standard way to encode the molecular information of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate 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-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate is:
InChIKey=ILAWVLZWMQVDRC-ZDLGFXPLSA-N
The InChIKey may allow easier web searches for (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate, but it needs to be linked to the full InChI to get back to the original structure of the (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate 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-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate
The (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate including the registry numbers are listed below, if available:
None available.
(2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate Identification Summary Frequently Asked Questions (FAQs)
| What’s the (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate formula? |
|---|
| C20H17ClO5 |
| How many atoms and what elements are included in the (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate molecule? |
| 43 atom(s) - 17 Hydrogen atom(s), 20 Carbon atom(s), 5 Oxygen atom(s), and 1 Chlorine atom(s) |
| How many chemical bonds and what kind of bonds are in the (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate structure? |
| 45 bond(s) - 28 non-H bond(s), 15 multiple bond(s), 6 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 nine-membered ring(s), 1 ester(s) (aliphatic), 1 ketone(s) (aromatic), and 2 ether(s) (aromatic) |
| What’s the (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate’s molar mass? |
| 372.79898 g/mol |
| What’s the SMILES structure of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate? |
| CCOc1ccccc1C=C3Oc2cc(OC(=O)C(C)Cl)ccc2C3=O |
| What’s the InChI code of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate? |
| InChI=1S/C20H17ClO5/c1-3-24-16-7-5-4-6-13(16)10-18-19(22)15-9-8-14(11-17(15)26-18)25-20(23)12(2)21/h4-12H,3H2,1-2H3/b18-10- |
| What’s the InChIKey format of (2Z)-2-[(2-ethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-chloropropanoate? |
| ILAWVLZWMQVDRC-ZDLGFXPLSA-N |
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