2-[4-[[3-fluoranyl-4-(4-hexylphenyl)phenyl]methylamino]but-2-ynyl]-2-methyl-propanedioic acid

Systemtic Name: 2-[4-[[3-fluoranyl-4-(4-hexylphenyl)phenyl]methylamino]but-2-ynyl]-2-methyl-propanedioic acid Openeye Name: 2-[4-[[3-fluoro-4-(4-hexylphenyl)phenyl]methylamino]but-2-ynyl]-2-methyl-propanedioic acid CAS Name: 2-[4-[[3-fluoro-4-(4-hexylphenyl)phenyl]methylamino]but-2-ynyl]-2-methylpropanedioic acid IUPAC Name: 2-[4-[[3-fluoro-4-(4-hexylphenyl)phenyl]methylamino]but-2-ynyl]-2-methylpropanedioic acid Traditional Name: 2-[4-[[3-fluoro-4-(4-hexylphenyl)benzyl]amino]but-2-ynyl]-2-methyl-malonic acid Formula: C27H32FNO4 MolecularWeight: 453.545683

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C2=C(C=C(C=C2)CNCC#CCC(C)(C(=O)O)C(=O)O)F

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C2=C(C=C(C=C2)CNCC#CCC(C)(C(=O)O)C(=O)O)F

InChI

InChI=1S/C27H32FNO4/c1-3-4-5-6-9-20-10-13-22(14-11-20)23-15-12-21(18-24(23)28)19-29-17-8-7-16-27(2,25(30)31)26(32)33/h10-15,18,29H,3-6,9,16-17,19H2,1-2H3,(H,30,31)(H,32,33)