propyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-amido)benzoate

• ChemBase ID: 194380
• Molecular Formular: C22H22N2O7
• Molecular Mass: 426.41928
• Monoisotopic Mass: 426.14270105
• SMILES: c1(c(c2c([nH]c1=O)cc(c(c2)OC)OC)O)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)c1c(=O)[nH]c2c(c1O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H22N2O7/c1-4-9-31-22(28)12-5-7-13(8-6-12)23-20(26)18-19(25)14-10-16(29-2)17(30-3)11-15(14)24-21(18)27/h5-8,10-11H,4,9H2,1-3H3,(H,23,26)(H2,24,25,27)
• InChIKey: JUJUXFNLVHSWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1,2-dihydroquinoline-3-amido)benzoate
• IUPAC Traditional name: propyl 4-(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-amido)benzoate

Database IDs

• PubChem SID: 164250290
• PubChem CID: 54682423

CALCULATED PROPERTIES

• Acid pKa: 5.550839
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.156823
• LogD (pH = 7.4): 0.62055737
• Log P: 2.4326053
• Molar Refractivity: 115.7474 cm^3
• Polarizability: 42.60645 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds