3-[[2-cyano-3-(2-methoxy-4-pyrrolidin-1-yl-phenyl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[2-cyano-3-(2-methoxy-4-pyrrolidin-1-yl-phenyl)prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[2-cyano-3-(2-methoxy-4-pyrrolidin-1-yl-phenyl)prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-[2-methoxy-4-(1-pyrrolidinyl)phenyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[2-cyano-3-(2-methoxy-4-pyrrolidino-phenyl)acryloyl]amino]benzoic acid Formula: C22H21N3O4 MolecularWeight: 391.41984

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)N2CCCC2)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

COC1=C(C=CC(=C1)N2CCCC2)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C22H21N3O4/c1-29-20-13-19(25-9-2-3-10-25)8-7-15(20)11-17(14-23)21(26)24-18-6-4-5-16(12-18)22(27)28/h4-8,11-13H,2-3,9-10H2,1H3,(H,24,26)(H,27,28)