ISDA: 30KZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J74

IUPAC Name: 4-methyl-2-[2-(3-prop-2-ynoxyphenoxy)ethanoylamino]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: C19 H17 N O5

Molecular weight: 339.342

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-methyl-2-[2-(3-prop-2-ynoxyphenoxy)ethanoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H17NO5/c1-3-9-24-14-5-4-6-15(11-14)25-12-18(21)20-17-10-13(2)7-8-16(17)19(22)23/h1,4-8,10-11H,9,12H2,2H3,(H,20,21)(H,22,23)
InChIKey	InChI	1.06	BMVPDHLNQPACCG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(C(O)=O)c(NC(=O)COc2cccc(OCC#C)c2)c1
SMILES	CACTVS	3.385	Cc1ccc(C(O)=O)c(NC(=O)COc2cccc(OCC#C)c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)NC(=O)COc2cccc(c2)OCC#C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(c(c1)NC(=O)COc2cccc(c2)OCC#C)C(=O)O