3-[[2-cyano-3-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[2-cyano-3-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-cyano-acryloyl]amino]benzoic acid Formula: C24H21N3O3 MolecularWeight: 399.44184

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C24H21N3O3/c1-16-11-20(17(2)27(16)15-18-7-4-3-5-8-18)12-21(14-25)23(28)26-22-10-6-9-19(13-22)24(29)30/h3-13H,15H2,1-2H3,(H,26,28)(H,29,30)