2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56398
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: c1(nc2c(c(c1)C(=O)Cl)cc(cc2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2ccc(cc2c(c1)C(=O)Cl)C)OC
• InChI: InChI=1S/C19H16ClNO3/c1-11-4-6-16-13(8-11)14(19(20)22)10-17(21-16)15-9-12(23-2)5-7-18(15)24-3/h4-10H,1-3H3
• InChIKey: BBZOXYDNAREMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-6-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(2,5-Dimethoxyphenyl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421161
• PubChem SID: 162061161
• PubChem CID: 46779302

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.552962
• LogD (pH = 7.4): 4.5529675
• Log P: 4.5529675
• Molar Refractivity: 93.8258 cm^3
• Polarizability: 38.45618 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false