2-[4-[(5,7-dicyano-6-oxidanylidene-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(5,7-dicyano-6-oxidanylidene-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(5,7-dicyano-6-oxo-2-propyl-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(5,7-dicyano-6-oxo-2-propyl-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(5,7-dicyano-6-oxo-2-propylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(5,7-dicyano-6-keto-2-propyl-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C27H20N4O3 MolecularWeight: 448.4727

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C(=O)C(=C2)C#N)C#N

Isomeric SMILES

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C(=O)C(=C2)C#N)C#N

InChI

InChI=1S/C27H20N4O3/c1-2-5-25-30-23-12-19(14-28)26(32)20(15-29)13-24(23)31(25)16-17-8-10-18(11-9-17)21-6-3-4-7-22(21)27(33)34/h3-4,6-13H,2,5,16H2,1H3,(H,33,34)