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

Systemtic Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-methyl-amino]-2-fluoranyl-benzoic acid Openeye Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-methyl-amino]-2-fluoro-benzoic acid CAS Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-methylamino]-2-fluorobenzoic acid IUPAC Name: 5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-methylamino]-2-fluorobenzoic acid Traditional Name: 5-[[4-[2-(4-butylphenyl)ethynyl]benzyl]-methyl-amino]-2-fluoro-benzoic acid Formula: C27H26FNO2 MolecularWeight: 415.499243

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN(C)C3=CC(=C(C=C3)F)C(=O)O

Isomeric SMILES

CCCCC1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN(C)C3=CC(=C(C=C3)F)C(=O)O

InChI

InChI=1S/C27H26FNO2/c1-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)19-29(2)24-16-17-26(28)25(18-24)27(30)31/h6-9,12-18H,3-5,19H2,1-2H3,(H,30,31)