ethyl 6-methoxy-4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate

• ChemBase ID: 189904
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(c(C(=O)OCC)cnc2c1cc(cc2)OC)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Nc1ccc(cc1)C(=O)OC)cc(cc2)OC
• InChI: InChI=1S/C21H20N2O5/c1-4-28-21(25)17-12-22-18-10-9-15(26-2)11-16(18)19(17)23-14-7-5-13(6-8-14)20(24)27-3/h5-12H,4H2,1-3H3,(H,22,23)
• InChIKey: XNWAKTIUXHTPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-4-{[4-(methoxycarbonyl)phenyl]amino}quinoline-3-carboxylate

Database IDs

• PubChem SID: 164245814
• PubChem CID: 1186893

CALCULATED PROPERTIES

• Acid pKa: 15.857038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6208487
• LogD (pH = 7.4): 5.065924
• Log P: 5.0769167
• Molar Refractivity: 103.7279 cm^3
• Polarizability: 40.86803 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds