ISDA: 6XSQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VE7

IUPAC Name: [6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc3cc(-c4ccccc4)oc3c2)cc1

InChI: InChI=1S/C20H14O/c1-3-7-15(8-4-1)17-11-12-18-14-19(21-20(18)13-17)16-9-5-2-6-10-16/h1-14H

InChI Key: WTOVZUAVMJZABP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H20 O5

Molecular weight: 388.413

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]acetic acid
OpenEye OEToolkits	2.0.7	2-[6-(3-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(c3c(c2c(cc(c1cc(ccc1)OC)cc2)o3)CC(O)=O)ccc(c4)OC
InChI	InChI	1.03	InChI=1S/C24H20O5/c1-27-18-9-6-15(7-10-18)24-21(14-23(25)26)20-11-8-17(13-22(20)29-24)16-4-3-5-19(12-16)28-2/h3-13H,14H2,1-2H3,(H,25,26)
InChIKey	InChI	1.03	TZSONHMMMFCHKL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2oc3cc(ccc3c2CC(O)=O)c4cccc(OC)c4
SMILES	CACTVS	3.385	COc1ccc(cc1)c2oc3cc(ccc3c2CC(O)=O)c4cccc(OC)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)c2c(c3ccc(cc3o2)c4cccc(c4)OC)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)c2c(c3ccc(cc3o2)c4cccc(c4)OC)CC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	156025990