ISDA: 8WD0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W4F

IUPAC Name: 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCc2ccccc2)cc1

InChI: InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key: QWUWMCYKGHVNAV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H22 O5

Molecular weight: 318.364

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 12

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3
InChIKey	InChI	1.06	UXDFUVFNIAJEGM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O
SMILES	CACTVS	3.385	COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1O)CCc2cc(c(c(c2)OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1O)CCc2cc(c(c(c2)OC)OC)OC

Chemical Database Mapping