7-chloro-3,8-dimethyl-2-phenylquinoline-4-carbonyl chloride

• ChemBase ID: 56622
• Molecular Formular: C18H13Cl2NO
• Molecular Mass: 330.20792
• Monoisotopic Mass: 329.0374194
• SMILES: c12nc(c(c(c1ccc(c2C)Cl)C(=O)Cl)C)c1ccccc1
• Canonical SMILES: ClC(=O)c1c(C)c(nc2c1ccc(c2C)Cl)c1ccccc1
• InChI: InChI=1S/C18H13Cl2NO/c1-10-14(19)9-8-13-15(18(20)22)11(2)16(21-17(10)13)12-6-4-3-5-7-12/h3-9H,1-2H3
• InChIKey: NYPFTHZPMGNIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,8-dimethyl-2-phenylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-3,8-dimethyl-2-phenylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-3,8-dimethyl-2-phenylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422900
• PubChem SID: 162061385
• PubChem CID: 46779520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9857655
• LogD (pH = 7.4): 5.985776
• Log P: 5.985776
• Molar Refractivity: 90.7454 cm^3
• Polarizability: 37.054253 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false