3-{[3-(ethoxycarbonyl)-6-methoxyquinolin-4-yl]amino}benzoic acid

• ChemBase ID: 189323
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(c(C(=O)OCC)cnc2c1cc(cc2)OC)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Nc1cccc(c1)C(=O)O)cc(cc2)OC
• InChI: InChI=1S/C20H18N2O5/c1-3-27-20(25)16-11-21-17-8-7-14(26-2)10-15(17)18(16)22-13-6-4-5-12(9-13)19(23)24/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: OOWUONFRORFPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(ethoxycarbonyl)-6-methoxyquinolin-4-yl]amino}benzoic acid
• IUPAC Traditional name: 3-{[3-(ethoxycarbonyl)-6-methoxyquinolin-4-yl]amino}benzoic acid

Database IDs

• PubChem SID: 164245233
• PubChem CID: 1186895

CALCULATED PROPERTIES

• Acid pKa: 4.7096353
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.560667
• LogD (pH = 7.4): 2.2318983
• Log P: 3.6041882
• Molar Refractivity: 98.9588 cm^3
• Polarizability: 38.776524 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds