ISDA: 9QHM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D6M

IUPAC Name: 1-[2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)c1ccccc1

InChI: InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

InChI Key: OTKCEEWUXHVZQI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H14 O4

Molecular weight: 258.269

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[2,4-bis(oxidanyl)phenyl]-2-(4-methoxyphenyl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
InChIKey	InChI	1.06	XHBZOAYMBBUURD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CC(=O)c2ccc(O)cc2O)cc1
SMILES	CACTVS	3.385	COc1ccc(CC(=O)c2ccc(O)cc2O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CC(=O)c2ccc(cc2O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CC(=O)c2ccc(cc2O)O

Chemical Database Mapping