2-(3,4-dimethoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 56474
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)Cl)cc(cc2C)C
• Canonical SMILES: COc1cc(ccc1OC)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H18ClNO3/c1-11-7-12(2)19-14(8-11)15(20(21)23)10-16(22-19)13-5-6-17(24-3)18(9-13)25-4/h5-10H,1-4H3
• InChIKey: RECFBOHWRXBPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(3,4-Dimethoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421256
• PubChem SID: 162061237
• PubChem CID: 46779378

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.066352
• LogD (pH = 7.4): 5.0663886
• Log P: 5.066389
• Molar Refractivity: 98.867 cm^3
• Polarizability: 40.216793 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false