2-(2,5-dimethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 57139
• Molecular Formular: C20H18ClNO3
• Molecular Mass: 355.81482
• Monoisotopic Mass: 355.09752112
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1cc(ccc1OC)OC)C(=O)Cl)C)C
• Canonical SMILES: COc1ccc(cc1c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)C)OC
• InChI: InChI=1S/C20H18ClNO3/c1-11-5-7-14-15(20(21)23)10-17(22-19(14)12(11)2)16-9-13(24-3)6-8-18(16)25-4/h5-10H,1-4H3
• InChIKey: QSBRQHMEIMKXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(2,5-Dimethoxyphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198072
• PubChem SID: 162061902
• PubChem CID: 46779821

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.066379
• LogD (pH = 7.4): 5.0663886
• Log P: 5.066389
• Molar Refractivity: 98.867 cm^3
• Polarizability: 40.221767 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