3-[4-benzyl-3-oxo-7-(trifluoromethyl)-3,4-dihydroquinoxalin-2-yl]propanoic acid

• ChemBase ID: 230707
• Molecular Formular: C19H15F3N2O3
• Molecular Mass: 376.3292096
• Monoisotopic Mass: 376.10347701
• SMILES: n1(c(=O)c(nc2c1ccc(C(F)(F)F)c2)CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCc1nc2cc(ccc2n(c1=O)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)13-6-8-16-15(10-13)23-14(7-9-17(25)26)18(27)24(16)11-12-4-2-1-3-5-12/h1-6,8,10H,7,9,11H2,(H,25,26)
• InChIKey: XNLWFJQKWREPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-benzyl-3-oxo-7-(trifluoromethyl)-3,4-dihydroquinoxalin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[4-benzyl-3-oxo-7-(trifluoromethyl)quinoxalin-2-yl]propanoic acid
• Synonyms: 3-(4-Benzyl-3-oxo-7-trifluoromethyl-3,4-dihydro-quinoxalin-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03964648
• PubChem SID: 164286617
• PubChem CID: 2384492

CALCULATED PROPERTIES

• Acid pKa: 4.078484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0852332
• LogD (pH = 7.4): 0.4074431
• Log P: 3.5202057
• Molar Refractivity: 93.5501 cm^3
• Polarizability: 33.801315 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%