ethyl 4-chloro-2-phenylquinoline-3-carboxylate

• ChemBase ID: 815686
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1cc2c(cc1)c(c(c(n2)c1ccccc1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1c(nc2c(c1Cl)cccc2)c1ccccc1
• InChI: InChI=1S/C18H14ClNO2/c1-2-22-18(21)15-16(19)13-10-6-7-11-14(13)20-17(15)12-8-4-3-5-9-12/h3-11H,2H2,1H3
• InChIKey: NQZVLBYDWMYPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-phenylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-phenylquinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-2-phenylquinoline-3-carboxylate

Database IDs

• CAS Number: 50593-13-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1282043
• LogD (pH = 7.4): 5.1283045
• Log P: 5.128306
• Molar Refractivity: 86.3222 cm^3
• Polarizability: 36.102123 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%