5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoyl-amino]methyl]-2-oxidanyl-benzoic acid

Systemtic Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoyl-amino]methyl]-2-oxidanyl-benzoic acid Openeye Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoyl-amino]methyl]-2-hydroxy-benzoic acid CAS Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(1-oxohexyl)amino]methyl]-2-hydroxybenzoic acid IUPAC Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexanoylamino]methyl]-2-hydroxybenzoic acid Traditional Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]benzyl]-caproyl-amino]methyl]-2-hydroxy-benzoic acid Formula: C33H37NO4 MolecularWeight: 511.65118

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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)O)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)O)C(=O)O

InChI

InChI=1S/C33H37NO4/c1-3-5-7-9-32(36)34(24-29-20-21-31(35)30(22-29)33(37)38)23-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)8-6-4-2/h10-13,16-22,35H,3-9,23-24H2,1-2H3,(H,37,38)