2-(4-ethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 57130
• Molecular Formular: C20H18ClNO
• Molecular Mass: 323.81602
• Monoisotopic Mass: 323.10769188
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccc(cc1)CC)C(=O)Cl)C)C
• Canonical SMILES: CCc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H18ClNO/c1-4-14-6-8-15(9-7-14)18-11-17(20(21)23)16-10-5-12(2)13(3)19(16)22-18/h5-11H,4H2,1-3H3
• InChIKey: PDDXJEWRLSKTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-ethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(4-Ethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198063
• PubChem SID: 162061893
• PubChem CID: 46779812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3396473
• LogD (pH = 7.4): 6.3397207
• Log P: 6.3397217
• Molar Refractivity: 95.5828 cm^3
• Polarizability: 38.85889 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false