methyl 4-(4-hydroxyquinoline-3-amido)benzoate

• ChemBase ID: 224813
• Molecular Formular: C18H14N2O4
• Molecular Mass: 322.31476
• Monoisotopic Mass: 322.09535694
• SMILES: c1(C(=O)Nc2ccc(C(=O)OC)cc2)c(c2c(nc1)cccc2)O
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1cnc2c(c1O)cccc2
• InChI: InChI=1S/C18H14N2O4/c1-24-18(23)11-6-8-12(9-7-11)20-17(22)14-10-19-15-5-3-2-4-13(15)16(14)21/h2-10H,1H3,(H,19,21)(H,20,22)
• InChIKey: MYUJYCFNCZKLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-hydroxyquinoline-3-amido)benzoate
• IUPAC Traditional name: methyl 4-(4-hydroxyquinoline-3-amido)benzoate

Database IDs

• PubChem SID: 164280723
• PubChem CID: 42589529

CALCULATED PROPERTIES

• Acid pKa: 8.6695595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.922323
• LogD (pH = 7.4): 2.900467
• Log P: 2.9226968
• Molar Refractivity: 89.519 cm^3
• Polarizability: 34.575123 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds