1-(4-phenoxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 36983
• Molecular Formular: C20H16O2
• Molecular Mass: 288.33984
• Monoisotopic Mass: 288.11502975
• SMILES: c1ccc(cc1)Oc1ccc(cc1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H16O2/c21-20(15-16-7-3-1-4-8-16)17-11-13-19(14-12-17)22-18-9-5-2-6-10-18/h1-14H,15H2
• InChIKey: VCMKHEUGFIWHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(4-phenoxyphenyl)-2-phenylethanone
• Synonyms: 1-(4-Phenoxyphenyl)-2-phenylethanone

Database IDs

• MDL Number: MFCD00156693
• PubChem SID: 161000290
• PubChem CID: 2303560

CALCULATED PROPERTIES

• Acid pKa: 15.684305
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8655205
• LogD (pH = 7.4): 4.8655205
• Log P: 4.8655205
• Molar Refractivity: 87.4235 cm^3
• Polarizability: 34.032333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false