4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoyl-amino]methyl]benzoic acid

Systemtic Name: 4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoyl-amino]methyl]benzoic acid Openeye Name: 4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoyl-amino]methyl]benzoic acid CAS Name: 4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(1-oxohexyl)amino]methyl]benzoic acid IUPAC Name: 4-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoylamino]methyl]benzoic acid Traditional Name: 4-[[[4-[2-(4-butylphenyl)ethynyl]benzyl]-caproyl-amino]methyl]benzoic acid Formula: C33H37NO3 MolecularWeight: 495.65178

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)N(CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CCCC)CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCCCCC(=O)N(CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CCCC)CC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C33H37NO3/c1-3-5-7-9-32(35)34(25-30-20-22-31(23-21-30)33(36)37)24-29-18-16-28(17-19-29)15-14-27-12-10-26(11-13-27)8-6-4-2/h10-13,16-23H,3-9,24-25H2,1-2H3,(H,36,37)