1-methyl-2-undecyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 306375
• Molecular Formular: C21H31NO
• Molecular Mass: 313.47694
• Monoisotopic Mass: 313.24056462
• SMILES: c1ccc2c(c1)c(=O)cc(n2C)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCc1cc(=O)c2c(n1C)cccc2
• InChI: InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3
• InChIKey: ZLIHBZFNMQLPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-undecyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1-methyl-2-undecylquinolin-4-one
• Synonyms: 1-Methyl-2-undecylquinolin-4(1H)-one

Database IDs

• CAS Number: 59443-02-6

CALCULATED PROPERTIES

• Acid pKa: 16.924086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5104895
• LogD (pH = 7.4): 6.511562
• Log P: 6.511575
• Molar Refractivity: 101.0056 cm^3
• Polarizability: 38.21482 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder