4-[[(E)-2-cyano-3-(3-nitro-4-propan-2-yl-phenyl)prop-2-enoyl]amino]benzoic acid

Systemtic Name: 4-[[(E)-2-cyano-3-(3-nitro-4-propan-2-yl-phenyl)prop-2-enoyl]amino]benzoic acid Openeye Name: 4-[[(E)-2-cyano-3-(4-isopropyl-3-nitro-phenyl)prop-2-enoyl]amino]benzoic acid CAS Name: 4-[[(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-1-oxoprop-2-enyl]amino]benzoic acid IUPAC Name: 4-[[(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoic acid Traditional Name: 4-[[(E)-2-cyano-3-(4-isopropyl-3-nitro-phenyl)acryloyl]amino]benzoic acid Formula: C20H17N3O5 MolecularWeight: 379.36608

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C=C(C=C1)C=C(C#N)C(=O)NC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=C(C=C(C=C1)/C=C(\C#N)/C(=O)NC2=CC=C(C=C2)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C20H17N3O5/c1-12(2)17-8-3-13(10-18(17)23(27)28)9-15(11-21)19(24)22-16-6-4-14(5-7-16)20(25)26/h3-10,12H,1-2H3,(H,22,24)(H,25,26)/b15-9+