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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(CC1=CC=CC=C1C#CC2=CC=C(C=C2)CCCC)C(=O)C3=CC(=C(C=C3)O)C(=O)O

Isomeric SMILES

CCCCCCN(CC1=CC=CC=C1C#CC2=CC=C(C=C2)CCCC)C(=O)C3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C33H37NO4/c1-3-5-7-10-22-34(32(36)28-20-21-31(35)30(23-28)33(37)38)24-29-13-9-8-12-27(29)19-18-26-16-14-25(15-17-26)11-6-4-2/h8-9,12-17,20-21,23,35H,3-7,10-11,22,24H2,1-2H3,(H,37,38)