5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

• ChemBase ID: 324528
• Molecular Formular: C19H14F2N2O3
• Molecular Mass: 356.3228664
• Monoisotopic Mass: 356.09724876
• SMILES: c1(cc(c2nc(c3cc(c(cc3)F)F)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H14F2N2O3/c1-2-26-17-6-4-11(9-13(17)19(24)25)16-7-8-22-18(23-16)12-3-5-14(20)15(21)10-12/h3-10H,2H2,1H3,(H,24,25)
• InChIKey: NKPWFSCMJIOQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid
• Synonyms: 5-[2-(3,4-difluorophenyl)pyrimidin-4-yl]-2-ethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6117887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5557017
• LogD (pH = 7.4): 1.0761921
• Log P: 4.28659
• Molar Refractivity: 101.7984 cm^3
• Polarizability: 35.77448 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -5.51
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 5