6-ethyl-2-phenylquinoline-4-carbonyl chloride

• ChemBase ID: 57118
• Molecular Formular: C18H14ClNO
• Molecular Mass: 295.76286
• Monoisotopic Mass: 295.07639175
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Cl)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C18H14ClNO/c1-2-12-8-9-16-14(10-12)15(18(19)21)11-17(20-16)13-6-4-3-5-7-13/h3-11H,2H2,1H3
• InChIKey: YJZLWHNXIYHWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-phenylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-ethyl-2-phenylquinoline-4-carbonyl chloride
• Synonyms: 6-Ethyl-2-phenylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12198049
• PubChem SID: 162061881
• PubChem CID: 46779798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.312844
• LogD (pH = 7.4): 5.312878
• Log P: 5.3128786
• Molar Refractivity: 85.5004 cm^3
• Polarizability: 35.329563 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