2-(4-tert-butylphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56423
• Molecular Formular: C21H20ClNO
• Molecular Mass: 337.8426
• Monoisotopic Mass: 337.12334195
• SMILES: n1c2c(c(cc1c1ccc(C(C)(C)C)cc1)C(=O)Cl)cccc2C
• Canonical SMILES: ClC(=O)c1cc(nc2c1cccc2C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H20ClNO/c1-13-6-5-7-16-17(20(22)24)12-18(23-19(13)16)14-8-10-15(11-9-14)21(2,3)4/h5-12H,1-4H3
• InChIKey: GQCOXVBNAKNNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(4-tert-Butylphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421198
• PubChem SID: 162061186
• PubChem CID: 46779327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4133363
• LogD (pH = 7.4): 6.413366
• Log P: 6.4133663
• Molar Refractivity: 99.5653 cm^3
• Polarizability: 40.787563 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