ISDA: 9X8Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EZG

IUPAC Name: (~{Z})-2-cyano-3-(4-hydroxyphenyl)-~{N}-[(4-phenylphenyl)methyl]prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C\c1ccccc1)NCc1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C22H19NO/c24-22(16-13-18-7-3-1-4-8-18)23-17-19-11-14-21(15-12-19)20-9-5-2-6-10-20/h1-16H,17H2,(H,23,24)/b16-13-

InChI Key: PLIKYIBUDFPIQL-SSZFMOIBSA-N

Physiochemical Descriptor:

Formula: C23 H18 N2 O2

Molecular weight: 354.401

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{Z})-2-cyano-3-(4-hydroxyphenyl)-~{N}-[(4-phenylphenyl)methyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H18N2O2/c24-15-21(14-17-8-12-22(26)13-9-17)23(27)25-16-18-6-10-20(11-7-18)19-4-2-1-3-5-19/h1-14,26H,16H2,(H,25,27)/b21-14-
InChIKey	InChI	1.06	OZLATFCPBDHAFL-STZFKDTASA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)\C=C(C#N)/C(=O)NCc2ccc(cc2)c3ccccc3
SMILES	CACTVS	3.385	Oc1ccc(cc1)C=C(C#N)C(=O)NCc2ccc(cc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)CNC(=O)/C(=C\c3ccc(cc3)O)/C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2)CNC(=O)C(=Cc3ccc(cc3)O)C#N