2,4-dichloro-7-methoxy-3-phenylquinoline

• ChemBase ID: 83592
• Molecular Formular: C16H11Cl2NO
• Molecular Mass: 304.17064
• Monoisotopic Mass: 303.02176934
• SMILES: n1c(c(c(c2ccc(cc12)OC)Cl)c1ccccc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2Cl)c1ccccc1)Cl
• InChI: InChI=1S/C16H11Cl2NO/c1-20-11-7-8-12-13(9-11)19-16(18)14(15(12)17)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: CFBPNDXUUDXHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-7-methoxy-3-phenylquinoline
• IUPAC Traditional name: 2,4-dichloro-7-methoxy-3-phenylquinoline
• Synonyms: 2,4-dichloro-7-methoxy-3-phenylquinoline

Database IDs

• MDL Number: MFCD00101292
• PubChem SID: 162070709
• PubChem CID: 736890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0487204
• LogD (pH = 7.4): 5.0487213
• Log P: 5.0487213
• Molar Refractivity: 82.2496 cm^3
• Polarizability: 34.24954 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false