ISDA: 7G10

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WMF

IUPAC Name: 4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccccn1Cc1ccccc1Oc1ccccc1

InChI: InChI=1S/C18H15NO2/c20-18-12-6-7-13-19(18)14-15-8-4-5-11-17(15)21-16-9-2-1-3-10-16/h1-13H,14H2

InChI Key: DPCHZATZFAGCMW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 N O3

Molecular weight: 293.317

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-hydroxy-1-[(2-phenoxyphenyl)methyl]pyridin-2(1H)-one
OpenEye OEToolkits	2.0.7	4-oxidanyl-1-[(2-phenoxyphenyl)methyl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC=1C=CN(Cc2ccccc2Oc2ccccc2)C(=O)C=1
InChI	InChI	1.06	InChI=1S/C18H15NO3/c20-15-10-11-19(18(21)12-15)13-14-6-4-5-9-17(14)22-16-7-2-1-3-8-16/h1-12,20H,13H2
InChIKey	InChI	1.06	WZQILBDOYMFELL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=CC(=O)N(Cc2ccccc2Oc3ccccc3)C=C1
SMILES	CACTVS	3.385	OC1=CC(=O)N(Cc2ccccc2Oc3ccccc3)C=C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccccc2CN3C=CC(=CC3=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Oc2ccccc2CN3C=CC(=CC3=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	168300914