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2,3-DIPHENYL-2-CYCLOPROPENE-1-CARBOXYLIC ACID , CAS No.17825-58-0
Basic Description
Synonyms
2,3-diphenylcycloprop-2-ene-1-carboxylic acid | 17825-58-0 | 2,3-Diphenylcycloprop-2-enecarboxylic acid | DIPHENYLCYCLOPROP-2-ENE-1-CARBOXYLIC ACID | NSC406044 | 2,3-Diphenyl-2-cyclopropene-1-carboxylic acid | 2-Cyclopropene-1-carboxylic acid, 2,3-diphenyl- | SCHEMBL78
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Stilbenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Stilbenes
Alternative Parents
Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Stilbene - Benzenoid - Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
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.
Names and Identifiers
IUPAC Name
2,3-diphenylcycloprop-2-ene-1-carboxylic acid
INCHI
InChI=1S/C16H12O2/c17-16(18)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,15H,(H,17,18)
InChIKey
LRFRUFJNOGIAFA-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C2=C(C2C(=O)O)C3=CC=CC=C3
Isomeric SMILES
C1=CC=C(C=C1)C2=C(C2C(=O)O)C3=CC=CC=C3
Molecular Weight
236.273
Reaxy-Rn
1969926
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1969926&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
236.260 g/mol
XLogP3
2.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
236.084 Da
Monoisotopic Mass
236.084 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
329.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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