2-[4-[[2-butyl-6-(2-oxidanylideneazepan-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[[2-butyl-6-(2-oxidanylideneazepan-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid Openeye Name: 2-[4-[[2-butyl-6-(2-oxoazepan-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid CAS Name: 2-[4-[[2-butyl-6-(2-oxo-1-azepanyl)-1-benzimidazolyl]methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[[2-butyl-6-(2-oxoazepan-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid Traditional Name: 2-[4-[[2-butyl-6-(2-ketoazepan-1-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid Formula: C31H33N3O3 MolecularWeight: 495.61202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)N5CCCCCC5=O

Isomeric SMILES

CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2)N5CCCCCC5=O

InChI

InChI=1S/C31H33N3O3/c1-2-3-11-29-32-27-18-17-24(33-19-8-4-5-12-30(33)35)20-28(27)34(29)21-22-13-15-23(16-14-22)25-9-6-7-10-26(25)31(36)37/h6-7,9-10,13-18,20H,2-5,8,11-12,19,21H2,1H3,(H,36,37)