2-(3,4-dimethoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56432
• Molecular Formular: C19H16ClNO3
• Molecular Mass: 341.78824
• Monoisotopic Mass: 341.08187106
• SMILES: n1c2c(c(cc1c1cc(c(cc1)OC)OC)C(=O)Cl)cccc2C
• Canonical SMILES: COc1ccc(cc1OC)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H16ClNO3/c1-11-5-4-6-13-14(19(20)22)10-15(21-18(11)13)12-7-8-16(23-2)17(9-12)24-3/h4-10H,1-3H3
• InChIKey: GLQGRGRQOXPEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421208
• PubChem SID: 162061195
• PubChem CID: 46779336

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5529394
• LogD (pH = 7.4): 4.552967
• Log P: 4.5529675
• Molar Refractivity: 93.8258 cm^3
• Polarizability: 38.452717 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