SDF/Mol File of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID (C11H10F2O3)
Identification of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID Chemical Compound
| Chemical Formula | C11H10F2O3 |
|---|---|
| Molecular Weight | 228.192106 g/mol |
| IUPAC Name | (2E)-3-(3-ethoxy-2,4-difluorophenyl)prop-2-enoic acid |
| SMILES String | CCOc1c(F)ccc(C=CC(O)=O)c1F |
| InChI | InChI=1S/C11H10F2O3/c1-2-16-11-8(12)5-3-7(10(11)13)4-6-9(14)15/h3-6H,2H2,1H3,(H,14,15)/b6-4+ |
| InChIKey | KEKXZPKFJIPTDE-GQCTYLIASA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID 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 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID 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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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID Molecule
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Chemical structure of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is available in chemical structure page of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID, 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 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
The molecular weight of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is available in molecular weight page of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID, 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 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
The chemical formula of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is given in chemical formula page of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID, 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 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is:
InChI=1S/C11H10F2O3/c1-2-16-11-8(12)5-3-7(10(11)13)4-6-9(14)15/h3-6H,2H2,1H3,(H,14,15)/b6-4+
It can provide a standard way to encode the molecular information of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID 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 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is:
InChIKey=KEKXZPKFJIPTDE-GQCTYLIASA-N
The InChIKey may allow easier web searches for 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID, but it needs to be linked to the full InChI to get back to the original structure of the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
The 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID including the registry numbers are listed below, if available:
- 3-(3-Ethoxy-2,4-difluorophenyl)acrylic acid
- 3-Ethoxy-2,4-difluorocinnamic acid, JRD
- MFCD09258735
- 1017778-44-7
- 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID Identification Summary Frequently Asked Questions (FAQs)
| What’s the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID formula? |
|---|
| C11H10F2O3 |
| How many atoms and what elements are included in the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID molecule? |
| 26 atom(s) - 10 Hydrogen atom(s), 11 Carbon atom(s), 3 Oxygen atom(s), and 2 Fluorine atom(s) |
| How many chemical bonds and what kind of bonds are in the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID structure? |
| 26 bond(s) - 16 non-H bond(s), 8 multiple bond(s), 4 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), and 1 ether(s) (aromatic) |
| What’s the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID’s molar mass? |
| 228.192106 g/mol |
| What’s the SMILES structure of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID? |
| CCOc1c(F)ccc(C=CC(O)=O)c1F |
| What’s the InChI code of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID? |
| InChI=1S/C11H10F2O3/c1-2-16-11-8(12)5-3-7(10(11)13)4-6-9(14)15/h3-6H,2H2,1H3,(H,14,15)/b6-4+ |
| What’s the InChIKey format of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID? |
| KEKXZPKFJIPTDE-GQCTYLIASA-N |
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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).