2-cyclopentyl-1-(4-phenoxyphenyl)ethan-1-one

• ChemBase ID: 242199
• Molecular Formular: C19H20O2
• Molecular Mass: 280.3609
• Monoisotopic Mass: 280.14632988
• SMILES: C(=O)(c1ccc(Oc2ccccc2)cc1)CC1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)CC1CCCC1
• InChI: InChI=1S/C19H20O2/c20-19(14-15-6-4-5-7-15)16-10-12-18(13-11-16)21-17-8-2-1-3-9-17/h1-3,8-13,15H,4-7,14H2
• InChIKey: AIIMBSMASMLBEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-(4-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-(4-phenoxyphenyl)ethanone
• Synonyms: 2-cyclopentyl-1-(4-phenoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD22565995
• PubChem SID: 164298109
• PubChem CID: 60757956

CALCULATED PROPERTIES

• Acid pKa: 17.654396
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8887157
• LogD (pH = 7.4): 4.8887157
• Log P: 4.8887157
• Molar Refractivity: 83.8779 cm^3
• Polarizability: 32.894337 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 5.77

Product Information

• Purity: 95%