2-(2-ethoxyphenyl)-6-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56401
• Molecular Formular: C19H16ClNO2
• Molecular Mass: 325.78884
• Monoisotopic Mass: 325.08695644
• SMILES: c1(nc2c(c(c1)C(=O)Cl)cc(cc2)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc2ccc(cc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C19H16ClNO2/c1-3-23-18-7-5-4-6-13(18)17-11-15(19(20)22)14-10-12(2)8-9-16(14)21-17/h4-11H,3H2,1-2H3
• InChIKey: XGQCIMZUPGYQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-6-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-6-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(2-Ethoxyphenyl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421164
• PubChem SID: 162061164
• PubChem CID: 46779305

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.06744
• LogD (pH = 7.4): 5.0674467
• Log P: 5.0674467
• Molar Refractivity: 92.1112 cm^3
• Polarizability: 37.81006 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