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

Systemtic Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexyl-carbamoyl]-2-fluoranyl-benzoic acid Openeye Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexyl-carbamoyl]-2-fluoro-benzoic acid CAS Name: 5-[[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylamino]-oxomethyl]-2-fluorobenzoic acid IUPAC Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-hexylcarbamoyl]-2-fluorobenzoic acid Traditional Name: 5-[[4-[2-(4-butylphenyl)ethynyl]benzyl]-hexyl-carbamoyl]-2-fluoro-benzoic acid Formula: C33H36FNO3 MolecularWeight: 513.642243

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN(CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CCCC)C(=O)C3=CC(=C(C=C3)F)C(=O)O

Isomeric SMILES

CCCCCCN(CC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CCCC)C(=O)C3=CC(=C(C=C3)F)C(=O)O

InChI

InChI=1S/C33H36FNO3/c1-3-5-7-8-22-35(32(36)29-20-21-31(34)30(23-29)33(37)38)24-28-18-16-27(17-19-28)15-14-26-12-10-25(11-13-26)9-6-4-2/h10-13,16-21,23H,3-9,22,24H2,1-2H3,(H,37,38)