3-[3-(cyanomethyl)-4-decoxy-phenyl]carbonylbenzoic acid

Systemtic Name: 3-[3-(cyanomethyl)-4-decoxy-phenyl]carbonylbenzoic acid Openeye Name: 3-[3-(cyanomethyl)-4-decoxy-benzoyl]benzoic acid CAS Name: 3-[[3-(cyanomethyl)-4-decoxyphenyl]-oxomethyl]benzoic acid IUPAC Name: 3-[3-(cyanomethyl)-4-decoxybenzoyl]benzoic acid Traditional Name: 3-[3-(cyanomethyl)-4-decoxy-benzoyl]benzoic acid Formula: C26H31NO4 MolecularWeight: 421.52864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O)CC#N

Isomeric SMILES

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O)CC#N

InChI

InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-9-17-31-24-14-13-22(18-20(24)15-16-27)25(28)21-11-10-12-23(19-21)26(29)30/h10-14,18-19H,2-9,15,17H2,1H3,(H,29,30)