2-chloro-1-(6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 241022
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(cc2)OCC)C(=O)CCl
• Canonical SMILES: CCOc1ccc2c(c1)C(=CC(N2C(=O)CCl)(C)C)C
• InChI: InChI=1S/C16H20ClNO2/c1-5-20-12-6-7-14-13(8-12)11(2)9-16(3,4)18(14)15(19)10-17/h6-9H,5,10H2,1-4H3
• InChIKey: YFVGXFZKXKZDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6-ethoxy-2,2,4-trimethylquinolin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-6-ethoxy-2,2,4-trimethyl-1,2-dihydroquinoline

Database IDs

• MDL Number: MFCD06363485
• PubChem SID: 164296932
• PubChem CID: 2554571

CALCULATED PROPERTIES

• Acid pKa: 16.712177
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.169192
• LogD (pH = 7.4): 3.169192
• Log P: 3.169192
• Molar Refractivity: 82.2141 cm^3
• Polarizability: 31.535357 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.37

Product Information

• Purity: 95%