ethyl 4-chloro-2-phenylquinoline-6-carboxylate

• ChemBase ID: 84830
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: n1c2c(c(cc1c1ccccc1)Cl)cc(cc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(Cl)cc(n2)c1ccccc1
• InChI: InChI=1S/C18H14ClNO2/c1-2-22-18(21)13-8-9-16-14(10-13)15(19)11-17(20-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3
• InChIKey: KOGXNXXHPDLPST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-phenylquinoline-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-phenylquinoline-6-carboxylate
• Synonyms: ethyl 4-chloro-2-phenylquinoline-6-carboxylate

Database IDs

• MDL Number: MFCD02090041
• PubChem SID: 162071946
• PubChem CID: 2794944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.127967
• LogD (pH = 7.4): 5.1283016
• Log P: 5.128306
• Molar Refractivity: 86.3222 cm^3
• Polarizability: 36.078003 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false