2-Cyano-3,3-diphenyl-2-propenoic acid 2-ethylhexyl ester

Mainterm	2-Cyano-3,3-diphenyl-2-propenoic acid 2-ethylhexyl ester
CAS Reg.No.(or other ID)	6197-30-4
Regnum

From www.fda.gov

2D Structure
CID	22571
IUPAC Name	2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate
InChI	InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
InChI Key	FMJSMJQBSVNSBF-UHFFFAOYSA-N
Canonical SMILES	CCCCC(CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
Molecular Formula	C24H27NO2
Wikipedia	octocrylene

From Pubchem

Property Name	Property Value
Molecular Weight	361.485
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Complexity	510.0
CACTVS Substructure Key Fingerprint	A A A D c e B 6 M A A A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A H g A A A A A A D Q C h m A I y C I A A B A C Y B i D S C A A i A A A g A A A I i A E A A M g I p C K A M R C C M A A k g A A I q Q e A w M A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	50.1
Monoisotopic Mass	361.204
Exact Mass	361.204
XLogP3	None
XLogP3-AA	7.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	Organopnictogen compounds Cinnamic acid esters Nitriles Organic oxides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Enoate esters Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Cinnamic acid or derivatives - Cinnamic acid ester - Fatty acid ester - Fatty acyl - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

General Information