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

• ChemBase ID: 242080
• Molecular Formular: C18H17NO2
• Molecular Mass: 279.33308
• Monoisotopic Mass: 279.12592879
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Oc1ccccc1)CCC
• Canonical SMILES: CCCc1cc(=O)c2c([nH]1)ccc(c2)Oc1ccccc1
• InChI: InChI=1S/C18H17NO2/c1-2-6-13-11-18(20)16-12-15(9-10-17(16)19-13)21-14-7-4-3-5-8-14/h3-5,7-12H,2,6H2,1H3,(H,19,20)
• InChIKey: ZSNFTBBLVPRSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13762637
• PubChem SID: 164297990
• PubChem CID: 43668305

CALCULATED PROPERTIES

• Acid pKa: 10.981217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.619342
• LogD (pH = 7.4): 4.6192727
• Log P: 4.619381
• Molar Refractivity: 86.2036 cm^3
• Polarizability: 31.933844 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.937

Product Information

• Purity: 95%