ISDA: 9R6K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDD

IUPAC Name: 4-[2-(4-oxidanyl-3-phenyl-phenyl)propan-2-yl]-2-phenyl-phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cccc(Cc3cccc(-c4ccccc4)c3)c2)cc1

InChI: InChI=1S/C25H20/c1-3-11-22(12-4-1)24-15-7-9-20(18-24)17-21-10-8-16-25(19-21)23-13-5-2-6-14-23/h1-16,18-19H,17H2

InChI Key: KBRNGEHUWOBRAB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H24 O2

Molecular weight: 380.478

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[2-(4-oxidanyl-3-phenyl-phenyl)propan-2-yl]-2-phenyl-phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H24O2/c1-27(2,21-13-15-25(28)23(17-21)19-9-5-3-6-10-19)22-14-16-26(29)24(18-22)20-11-7-4-8-12-20/h3-18,28-29H,1-2H3
InChIKey	InChI	1.06	BKTRENAPTCBBFA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(c1ccc(O)c(c1)c2ccccc2)c3ccc(O)c(c3)c4ccccc4
SMILES	CACTVS	3.385	CC(C)(c1ccc(O)c(c1)c2ccccc2)c3ccc(O)c(c3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc(c(c1)c2ccccc2)O)c3ccc(c(c3)c4ccccc4)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1ccc(c(c1)c2ccccc2)O)c3ccc(c(c3)c4ccccc4)O

Chemical Database Mapping