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

• ChemBase ID: 56292
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)OC)ccc(c2)C)C(=O)Cl
• Canonical SMILES: COc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C18H14ClNO2/c1-11-3-8-16-14(9-11)15(18(19)21)10-17(20-16)12-4-6-13(22-2)7-5-12/h3-10H,1-2H3
• InChIKey: UUGWRILBSRYAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-6-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-methoxyphenyl)-6-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(4-Methoxyphenyl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421158
• PubChem SID: 162061055
• PubChem CID: 46779219

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7105937
• LogD (pH = 7.4): 4.710638
• Log P: 4.710639
• Molar Refractivity: 87.3626 cm^3
• Polarizability: 35.95672 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false