methyl 4-(2-oxo-1,2-dihydroquinoline-4-amido)benzoate

• ChemBase ID: 191504
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: c1(C(=O)Nc2ccc(C(=O)OC)cc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)19-17(22)14-10-16(21)20-15-5-3-2-4-13(14)15/h2-10H,1H3,(H,19,22)(H,20,21)
• InChIKey: KFOPZCLLPWNWBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-oxo-1,2-dihydroquinoline-4-amido)benzoate
• IUPAC Traditional name: methyl 4-(2-oxo-1H-quinoline-4-amido)benzoate

Database IDs

• PubChem SID: 164247414
• PubChem CID: 905833

CALCULATED PROPERTIES

• Acid pKa: 12.90692
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5260084
• LogD (pH = 7.4): 2.5260072
• Log P: 2.5260084
• Molar Refractivity: 91.581 cm^3
• Polarizability: 33.209805 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds