2-ethyl-6-phenoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 242280
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Oc1ccccc1)CC
• Canonical SMILES: CCc1cc(=O)c2c([nH]1)ccc(c2)Oc1ccccc1
• InChI: InChI=1S/C17H15NO2/c1-2-12-10-17(19)15-11-14(8-9-16(15)18-12)20-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,19)
• InChIKey: RZUFSGUAPSYNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-phenoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-ethyl-6-phenoxy-1H-quinolin-4-one
• Synonyms: 2-ethyl-6-phenoxy-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD13762639
• PubChem SID: 164298190
• PubChem CID: 43668307

CALCULATED PROPERTIES

• Acid pKa: 11.021082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.174778
• LogD (pH = 7.4): 4.1747136
• Log P: 4.1748123
• Molar Refractivity: 81.6026 cm^3
• Polarizability: 30.088966 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.408

Product Information

• Purity: 95%