2-[4-(oxan-2-yloxy)phenyl]-1-phenylbutan-1-one

• ChemBase ID: 176656
• Molecular Formular: C21H24O3
• Molecular Mass: 324.41346
• Monoisotopic Mass: 324.17254463
• SMILES: C1C(OCCC1)Oc1ccc(cc1)C(C(=O)c1ccccc1)CC
• Canonical SMILES: CCC(C(=O)c1ccccc1)c1ccc(cc1)OC1CCCCO1
• InChI: InChI=1S/C21H24O3/c1-2-19(21(22)17-8-4-3-5-9-17)16-11-13-18(14-12-16)24-20-10-6-7-15-23-20/h3-5,8-9,11-14,19-20H,2,6-7,10,15H2,1H3
• InChIKey: WBYUFBVTTBSTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(oxan-2-yloxy)phenyl]-1-phenylbutan-1-one
• IUPAC Traditional name: 2-[4-(oxan-2-yloxy)phenyl]-1-phenylbutan-1-one
• Synonyms: 1-Phenyl-2-[4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]-1-butanone

Database IDs

• CAS Number: 82413-31-8
• PubChem SID: 164232566
• PubChem CID: 46782748

CALCULATED PROPERTIES

• Acid pKa: 17.13038
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.095684
• LogD (pH = 7.4): 5.095684
• Log P: 5.095684
• Molar Refractivity: 94.8549 cm^3
• Polarizability: 37.19191 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - P336940

An intermediate for the synthesis of Tamoxifen

REFERENCES

• Ruenitz, P.C., et al.: J. Med. Chem., 25, 1056 (1982)