4-[2-(2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)carbonyloxypropanoylamino]benzoic acid

Systemtic Name: 4-[2-(2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)carbonyloxypropanoylamino]benzoic acid Openeye Name: 4-[2-(2-methyl-1-oxo-4-phenyl-isoquinoline-3-carbonyl)oxypropanoylamino]benzoic acid CAS Name: 4-[[2-[(2-methyl-1-oxo-4-phenyl-3-isoquinolinyl)-oxomethoxy]-1-oxopropyl]amino]benzoic acid IUPAC Name: 4-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxypropanoylamino]benzoic acid Traditional Name: 4-[2-(1-keto-2-methyl-4-phenyl-isoquinoline-3-carbonyl)oxypropanoylamino]benzoic acid Formula: C27H22N2O6 MolecularWeight: 470.47338

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)OC(=O)C2=C(C3=CC=CC=C3C(=O)N2C)C4=CC=CC=C4

Isomeric SMILES

CC(C(=O)NC1=CC=C(C=C1)C(=O)O)OC(=O)C2=C(C3=CC=CC=C3C(=O)N2C)C4=CC=CC=C4

InChI

InChI=1S/C27H22N2O6/c1-16(24(30)28-19-14-12-18(13-15-19)26(32)33)35-27(34)23-22(17-8-4-3-5-9-17)20-10-6-7-11-21(20)25(31)29(23)2/h3-16H,1-2H3,(H,28,30)(H,32,33)