2,3-dimethyl-6-phenoxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 242657
• Molecular Formular: C17H15NO2
• Molecular Mass: 265.3065
• Monoisotopic Mass: 265.11027873
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Oc1ccccc1)C
• Canonical SMILES: Cc1[nH]c2ccc(cc2c(=O)c1C)Oc1ccccc1
• InChI: InChI=1S/C17H15NO2/c1-11-12(2)18-16-9-8-14(10-15(16)17(11)19)20-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,19)
• InChIKey: OMVATZCWHRWFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-6-phenoxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2,3-dimethyl-6-phenoxy-1H-quinolin-4-one
• Synonyms: 2,3-dimethyl-6-phenoxy-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD22566080
• PubChem SID: 164298567
• PubChem CID: 60996101

CALCULATED PROPERTIES

• Acid pKa: 11.911661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.047817
• LogD (pH = 7.4): 4.0478277
• Log P: 4.04784
• Molar Refractivity: 81.4357 cm^3
• Polarizability: 30.088722 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%