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(2E)-3-[4-(methoxycarbonyl)phenyl]prop-2-enoic acid , CAS No.117390-07-5
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Cinnamic acids
Intermediate Tree Nodes
Not available
Direct Parent
Cinnamic acids
Alternative Parents
Benzoic acid esters Styrenes Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Cinnamic acid - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Styrene - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
INCHI
InChI=1S/C11H10O4/c1-15-11(14)9-5-2-8(3-6-9)4-7-10(12)13/h2-7H,1H3,(H,12,13)/b7-4+
InChIKey
PVHMYONDAPXJSB-QPJJXVBHSA-N
Smiles
COC(=O)C1=CC=C(C=C1)/C=C/C(=O)O
Isomeric SMILES
COC(=O)C1=CC=C(C=C1)/C=C/C(=O)O
PubChem CID
1472795
Molecular Weight
206.19
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
206.190 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
4
Exact Mass
206.058 Da
Monoisotopic Mass
206.058 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
262.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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