ISDA: 7G0C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WA9

IUPAC Name: (2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ccccc2OCc2ccccc2)cc1

InChI: InChI=1S/C20H18O2/c1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18/h1-14H,15-16H2

InChI Key: NGAVLQZEBCIHII-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H20 Cl2 O5

Molecular weight: 447.308

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R)-{2,3-bis[(2-chlorophenyl)methoxy]phenyl}(methoxy)acetic acid
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]-2-methoxy-ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1COc1cccc(C(OC)C(=O)O)c1OCc1ccccc1Cl
InChI	InChI	1.06	InChI=1S/C23H20Cl2O5/c1-28-22(23(26)27)17-9-6-12-20(29-13-15-7-2-4-10-18(15)24)21(17)30-14-16-8-3-5-11-19(16)25/h2-12,22H,13-14H2,1H3,(H,26,27)/t22-/m1/s1
InChIKey	InChI	1.06	CWACAJRSVNPLPE-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl
SMILES	CACTVS	3.385	CO[CH](C(O)=O)c1cccc(OCc2ccccc2Cl)c1OCc3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@H](c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COC(c1cccc(c1OCc2ccccc2Cl)OCc3ccccc3Cl)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	168300887
ZINC	ZINC000036310705