1-{3-[(2H5)benzoyl]phenyl}ethan-1-one

• ChemBase ID: 159172
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: c1(cccc(c1)C(=O)C)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C15H12O2/c1-11(16)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-10H,1H3
• InChIKey: PPNGALBGZJBTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(^2H₅)benzoyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-[3-(^2H₅)benzoylphenyl]ethanone
• Synonyms: 1-(3-Benzoylphenyl)ethanone-d5; 3-Benzoylacetophenone-d5; m-Benzoylacetophenone-d5; 3-Acetylbenzophenone-d5

Database IDs

• PubChem SID: 162253307
• PubChem CID: 71312840

CALCULATED PROPERTIES

• Acid pKa: 15.901761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9902463
• LogD (pH = 7.4): 2.9902463
• Log P: 2.9902463
• Molar Refractivity: 67.0363 cm^3
• Polarizability: 25.751068 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A170977

Labelled Ketoprofen intermediate.

REFERENCES

• Dvorak, J., et al.: J. Pharm. Biomed. Anal., 36, 625 (2004)
• Zhang, X., et al.: Bioorg. Med. Chem. Lett., 14, 1205 (2004)