SDF/Mol File of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE (C16H13IO3)
Identification of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE Chemical Compound
| Chemical Formula | C16H13IO3 |
|---|---|
| Molecular Weight | 380.17709 g/mol |
| IUPAC Name | ethyl 2-[(2-iodophenyl)carbonyl]benzoate |
| SMILES String | CCOC(=O)c1ccccc1C(=O)c2ccccc2I |
| InChI | InChI=1S/C16H13IO3/c1-2-20-16(19)12-8-4-3-7-11(12)15(18)13-9-5-6-10-14(13)17/h3-10H,2H2,1H3 |
| InChIKey | ZBNPHGXPVZYRES-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE 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 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE 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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- CAS #: 64-17-5
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE Molecule
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Chemical structure of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE is available in chemical structure page of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE, 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 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE
The molecular weight of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE is available in molecular weight page of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE, 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 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE
The chemical formula of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE is given in chemical formula page of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE, 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 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE is:
InChI=1S/C16H13IO3/c1-2-20-16(19)12-8-4-3-7-11(12)15(18)13-9-5-6-10-14(13)17/h3-10H,2H2,1H3
It can provide a standard way to encode the molecular information of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE 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 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE is:
InChIKey=ZBNPHGXPVZYRES-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE, but it needs to be linked to the full InChI to get back to the original structure of the 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE
The 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE including the registry numbers are listed below, if available:
- MFCD02260410
- ethyl 2-(2-iodobenzoyl)benzoate
- 890098-33-6
- 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE
2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE Identification Summary Frequently Asked Questions (FAQs)
| What’s the 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE formula? |
|---|
| C16H13IO3 |
| How many atoms and what elements are included in the 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE molecule? |
| 33 atom(s) - 13 Hydrogen atom(s), 16 Carbon atom(s), 3 Oxygen atom(s), and 1 Iodine atom(s) |
| How many chemical bonds and what kind of bonds are in the 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE structure? |
| 34 bond(s) - 21 non-H bond(s), 14 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aromatic), and 1 ketone(s) (aromatic) |
| What’s the 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE’s molar mass? |
| 380.17709 g/mol |
| What’s the SMILES structure of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE? |
| CCOC(=O)c1ccccc1C(=O)c2ccccc2I |
| What’s the InChI code of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE? |
| InChI=1S/C16H13IO3/c1-2-20-16(19)12-8-4-3-7-11(12)15(18)13-9-5-6-10-14(13)17/h3-10H,2H2,1H3 |
| What’s the InChIKey format of 2-ETHOXYCARBONYL-2'-IODOBENZOPHENONE? |
| ZBNPHGXPVZYRES-UHFFFAOYSA-N |
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The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).