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

Systemtic Name: 4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propan-2-yl-pyrrol-3-yl)prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-2-cyano-3-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propan-2-yl-3-pyrrolyl)-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)prop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-2-cyano-3-(1-isopropyl-2,5-dimethyl-pyrrol-3-yl)acryloyl]amino]benzoic acid Formula: C20H21N3O3 MolecularWeight: 351.39904

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C(C)C)C)C=C(C#N)C(=O)NC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

CC1=CC(=C(N1C(C)C)C)/C=C(\C#N)/C(=O)NC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C20H21N3O3/c1-12(2)23-13(3)9-16(14(23)4)10-17(11-21)19(24)22-18-7-5-15(6-8-18)20(25)26/h5-10,12H,1-4H3,(H,22,24)(H,25,26)/b17-10+