7-chloro-2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56554
• Molecular Formular: C18H13Cl2NO2
• Molecular Mass: 346.20732
• Monoisotopic Mass: 345.03233402
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C18H13Cl2NO2/c1-10-15(19)7-6-13-14(18(20)22)9-16(21-17(10)13)11-4-3-5-12(8-11)23-2/h3-9H,1-2H3
• InChIKey: HFKJNXCJORAQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-2-(3-methoxyphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422832
• PubChem SID: 162061317
• PubChem CID: 46779452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.31468
• LogD (pH = 7.4): 5.3146834
• Log P: 5.3146834
• Molar Refractivity: 92.1674 cm^3
• Polarizability: 37.79111 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false