2-(4-acetylphenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 232799
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H17NO3/c1-11(16)12-4-6-13(7-5-12)18-10-14(17)15-8-2-3-9-15/h4-7H,2-3,8-10H2,1H3
• InChIKey: GGYYBRCVBOHZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-acetylphenoxy)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethanone

Database IDs

• CAS Number: 42018-32-6
• MDL Number: MFCD01673208
• PubChem SID: 164288709
• PubChem CID: 39088

CALCULATED PROPERTIES

• Acid pKa: 16.096352
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89741236
• LogD (pH = 7.4): 0.89741236
• Log P: 0.89741236
• Molar Refractivity: 68.1652 cm^3
• Polarizability: 26.274397 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%