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

Systemtic Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]carbonyl-hexyl-amino]methyl]-2-oxidanyl-benzoic acid Openeye Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]benzoyl]-hexyl-amino]methyl]-2-hydroxy-benzoic acid CAS Name: 5-[[[[4-[2-(4-butylphenyl)ethynyl]phenyl]-oxomethyl]-hexylamino]methyl]-2-hydroxybenzoic acid IUPAC Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]benzoyl]-hexylamino]methyl]-2-hydroxybenzoic acid Traditional Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]benzoyl]-hexyl-amino]methyl]-2-hydroxy-benzoic acid Formula: C33H37NO4 MolecularWeight: 511.65118

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(CC1=CC(=C(C=C1)O)C(=O)O)C(=O)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)CCCC

Isomeric SMILES

CCCCCCN(CC1=CC(=C(C=C1)O)C(=O)O)C(=O)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)CCCC

InChI

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