2-(2,5-dimethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 57129
• Molecular Formular: C20H18ClNO
• Molecular Mass: 323.81602
• Monoisotopic Mass: 323.10769188
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1c(ccc(c1)C)C)C(=O)Cl)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)C)C
• InChI: InChI=1S/C20H18ClNO/c1-11-5-6-13(3)16(9-11)18-10-17(20(21)23)15-8-7-12(2)14(4)19(15)22-18/h5-10H,1-4H3
• InChIKey: UOAUVRJICSUZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2,5-dimethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(2,5-Dimethylphenyl)-7,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198062
• PubChem SID: 162061892
• PubChem CID: 46779811

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4085364
• LogD (pH = 7.4): 6.4085736
• Log P: 6.408574
• Molar Refractivity: 96.023 cm^3
• Polarizability: 38.77878 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