3-[[3-[1-(4-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-cyano-prop-2-enoyl]amino]benzoic acid

Systemtic Name: 3-[[3-[1-(4-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-cyano-prop-2-enoyl]amino]benzoic acid Openeye Name: 3-[[3-[1-(4-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-cyano-prop-2-enoyl]amino]benzoic acid CAS Name: 3-[[3-[1-(4-butylphenyl)-2,5-dimethyl-3-pyrrolyl]-2-cyano-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 3-[[3-[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid Traditional Name: 3-[[3-[1-(4-butylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-cyano-acryloyl]amino]benzoic acid Formula: C27H27N3O3 MolecularWeight: 441.52158

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)N2C(=CC(=C2C)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)N2C(=CC(=C2C)C=C(C#N)C(=O)NC3=CC=CC(=C3)C(=O)O)C

InChI

InChI=1S/C27H27N3O3/c1-4-5-7-20-10-12-25(13-11-20)30-18(2)14-22(19(30)3)15-23(17-28)26(31)29-24-9-6-8-21(16-24)27(32)33/h6,8-16H,4-5,7H2,1-3H3,(H,29,31)(H,32,33)