3-[2-[(E)-2-cyano-3-(cyclohexylamino)-3-oxidanylidene-prop-1-enyl]pyrrol-1-yl]benzoic acid

Systemtic Name: 3-[2-[(E)-2-cyano-3-(cyclohexylamino)-3-oxidanylidene-prop-1-enyl]pyrrol-1-yl]benzoic acid Openeye Name: 3-[2-[(E)-2-cyano-3-(cyclohexylamino)-3-oxo-prop-1-enyl]pyrrol-1-yl]benzoic acid CAS Name: 3-[2-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-1-pyrrolyl]benzoic acid IUPAC Name: 3-[2-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]pyrrol-1-yl]benzoic acid Traditional Name: 3-[2-[(E)-2-cyano-3-(cyclohexylamino)-3-keto-prop-1-enyl]pyrrol-1-yl]benzoic acid Formula: C21H21N3O3 MolecularWeight: 363.40974

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC(=O)C(=CC2=CC=CN2C3=CC=CC(=C3)C(=O)O)C#N

Isomeric SMILES

C1CCC(CC1)NC(=O)/C(=C/C2=CC=CN2C3=CC=CC(=C3)C(=O)O)/C#N

InChI

InChI=1S/C21H21N3O3/c22-14-16(20(25)23-17-7-2-1-3-8-17)13-19-10-5-11-24(19)18-9-4-6-15(12-18)21(26)27/h4-6,9-13,17H,1-3,7-8H2,(H,23,25)(H,26,27)/b16-13+