Structure & Deep Data of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID (C11H10F2O3)
Identification of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID Chemical Compound
Chemical Formula | C11H10F2O3 |
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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 |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID molecule contains a total of 26 bond(s). There are 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). Images of the chemical structure of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID are given below:
The 2D chemical structure image of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is provided here.
The 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
The SMILES string of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is CCOc1c(F)ccc(C=CC(O)=O)c1F, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID.
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Structure Data File (SDF/MOL File) of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
The structure data file (SDF/MOL File) of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is available for download in the SDF page of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID, which provides the information about the atoms, bonds, connectivity and coordinates of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID. The 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID
The molecular formula of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID is available 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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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 weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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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 called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID including the various registry numbers, 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 chemical formula of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID? |
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C11H10F2O3 |
How many atoms and what are the elements included 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 included 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 molecular weight? |
228.192106 g/mol |
What’s the SMILES code of 3-ETHOXY-2,4-DIFLUOROCINNAMIC ACID? |
CCOc1c(F)ccc(C=CC(O)=O)c1F |
What’s the InChI string 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 code 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).