ISDA: 9Z23

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZ0

IUPAC Name: 4-chloro-2-[2-(2-chlorophenoxy)acetamido]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COc1ccccc1)Nc1ccccc1

InChI: InChI=1S/C14H13NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)

InChI Key: VDLGLFVMQUNFST-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 Cl2 N O4

Molecular weight: 340.158

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-chloro-2-[2-(2-chlorophenoxy)acetamido]benzoic acid
OpenEye OEToolkits	3.1.0.0	4-chloranyl-2-[2-(2-chloranylphenoxy)ethanoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccccc1OCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChI	InChI	1.06	InChI=1S/C15H11Cl2NO4/c16-9-5-6-10(15(20)21)12(7-9)18-14(19)8-22-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKey	InChI	1.06	CVQCJPCMPGKEDH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(Cl)cc1NC(=O)COc2ccccc2Cl
SMILES	CACTVS	3.385	OC(=O)c1ccc(Cl)cc1NC(=O)COc2ccccc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)OCC(=O)Nc2cc(ccc2C(=O)O)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)OCC(=O)Nc2cc(ccc2C(=O)O)Cl)Cl

Chemical Database Mapping