7-chloro-2-(4-ethoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56558
• Molecular Formular: C19H15Cl2NO2
• Molecular Mass: 360.2339
• Monoisotopic Mass: 359.04798409
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C19H15Cl2NO2/c1-3-24-13-6-4-12(5-7-13)17-10-15(19(21)23)14-8-9-16(20)11(2)18(14)22-17/h4-10H,3H2,1-2H3
• InChIKey: DVEKRGVIPNRBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(4-ethoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-2-(4-ethoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-2-(4-ethoxyphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422836
• PubChem SID: 162061321
• PubChem CID: 46779456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6714864
• LogD (pH = 7.4): 5.6714916
• Log P: 5.6714916
• Molar Refractivity: 96.916 cm^3
• Polarizability: 39.631783 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false