2,3-dimethyl-6-(4-methylphenoxy)-1,4-dihydroquinolin-4-one

• ChemBase ID: 243206
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Oc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc2c(c1)c(=O)c(c([nH]2)C)C
• InChI: InChI=1S/C18H17NO2/c1-11-4-6-14(7-5-11)21-15-8-9-17-16(10-15)18(20)12(2)13(3)19-17/h4-10H,1-3H3,(H,19,20)
• InChIKey: OGYASEAEQPHEEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578621
• PubChem SID: 164299116
• PubChem CID: 60996237

CALCULATED PROPERTIES

• Acid pKa: 11.91171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5612383
• LogD (pH = 7.4): 4.5612493
• Log P: 4.5612617
• Molar Refractivity: 86.4769 cm^3
• Polarizability: 31.854164 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%