4-[[3,3-dimethylbutanoyl-[4-[2-(4-hexylphenyl)ethynyl]phenyl]amino]methyl]-2-oxidanyl-benzoic acid

Systemtic Name: 4-[[3,3-dimethylbutanoyl-[4-[2-(4-hexylphenyl)ethynyl]phenyl]amino]methyl]-2-oxidanyl-benzoic acid Openeye Name: 4-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]-2-hydroxy-benzoic acid CAS Name: 4-[[N-(3,3-dimethyl-1-oxobutyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]-2-hydroxybenzoic acid IUPAC Name: 4-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]-2-hydroxybenzoic acid Traditional Name: 4-[[N-(3,3-dimethylbutanoyl)-4-[2-(4-hexylphenyl)ethynyl]anilino]methyl]-2-hydroxy-benzoic acid Formula: C34H39NO4 MolecularWeight: 525.67776

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)N(CC3=CC(=C(C=C3)C(=O)O)O)C(=O)CC(C)(C)C

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)N(CC3=CC(=C(C=C3)C(=O)O)O)C(=O)CC(C)(C)C

InChI

InChI=1S/C34H39NO4/c1-5-6-7-8-9-25-10-12-26(13-11-25)14-15-27-16-19-29(20-17-27)35(32(37)23-34(2,3)4)24-28-18-21-30(33(38)39)31(36)22-28/h10-13,16-22,36H,5-9,23-24H2,1-4H3,(H,38,39)