2-[3-bromo-5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]-3-phenylpropanoic acid

• ChemBase ID: 194609
• Molecular Formular: C16H14BrNO5
• Molecular Mass: 380.19006
• Monoisotopic Mass: 379.00553455
• SMILES: n1(c(=O)c(cc(c1)C(=O)OC)Br)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: COC(=O)c1cn(C(C(=O)O)Cc2ccccc2)c(=O)c(c1)Br
• InChI: InChI=1S/C16H14BrNO5/c1-23-16(22)11-8-12(17)14(19)18(9-11)13(15(20)21)7-10-5-3-2-4-6-10/h2-6,8-9,13H,7H2,1H3,(H,20,21)
• InChIKey: WKZXBDJPHNFLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-bromo-5-(methoxycarbonyl)-2-oxo-1,2-dihydropyridin-1-yl]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[3-bromo-5-(methoxycarbonyl)-2-oxopyridin-1-yl]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164250519
• PubChem CID: 3248928

CALCULATED PROPERTIES

• Acid pKa: 3.1113791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22331195
• LogD (pH = 7.4): -0.876391
• Log P: 2.5833867
• Molar Refractivity: 86.5171 cm^3
• Polarizability: 32.90069 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds