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

• ChemBase ID: 242279
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c1(c(=O)c2c([nH]c1C)ccc(c2)Oc1ccccc1)CC
• Canonical SMILES: CCc1c(C)[nH]c2c(c1=O)cc(cc2)Oc1ccccc1
• InChI: InChI=1S/C18H17NO2/c1-3-15-12(2)19-17-10-9-14(11-16(17)18(15)20)21-13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,19,20)
• InChIKey: VPQRWPQXAKWUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18466770
• PubChem SID: 164298189
• PubChem CID: 60999281

CALCULATED PROPERTIES

• Acid pKa: 11.589394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.492385
• LogD (pH = 7.4): 4.4923825
• Log P: 4.492409
• Molar Refractivity: 86.0367 cm^3
• Polarizability: 31.933561 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%