(2E)-3-(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid

• ChemBase ID: 119738
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: n1(c(=O)c(cc2c1ccc(c2)OC)/C=C/C(=O)O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)n2C)/C=C/C(=O)O
• InChI: InChI=1S/C14H13NO4/c1-15-12-5-4-11(19-2)8-10(12)7-9(14(15)18)3-6-13(16)17/h3-8H,1-2H3,(H,16,17)/b6-3+
• InChIKey: HCQDEZBVPONVNF-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-methoxy-1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid
• Synonyms: (E)-3-(6-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)acrylic acid

Database IDs

• PubChem SID: 162107999
• PubChem CID: 9171040

CALCULATED PROPERTIES

• Acid pKa: 3.9312172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30982673
• LogD (pH = 7.4): -1.9313838
• Log P: 1.2658067
• Molar Refractivity: 71.1761 cm^3
• Polarizability: 26.328516 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true