2-{4-[4-(benzyloxy)benzoyl]phenoxy}oxane

• ChemBase ID: 176601
• Molecular Formular: C25H24O4
• Molecular Mass: 388.45566
• Monoisotopic Mass: 388.16745925
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OCc1ccccc1)OC1OCCCC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCCCO1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C25H24O4/c26-25(21-11-15-23(16-12-21)29-24-8-4-5-17-27-24)20-9-13-22(14-10-20)28-18-19-6-2-1-3-7-19/h1-3,6-7,9-16,24H,4-5,8,17-18H2
• InChIKey: WQHSUESOIRZPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(benzyloxy)benzoyl]phenoxy}oxane
• IUPAC Traditional name: 2-{4-[4-(benzyloxy)benzoyl]phenoxy}oxane
• Synonyms: p-(Tetrahydropyran-2yl)oxy-p’-benzyloxybenzophenone; [4-(Phenylmethoxy)phenyl][4-[(tetrahydro-2H-pyran-2-yl)oxy]phenyl]-methanone

Database IDs

• CAS Number: 176671-74-2
• PubChem SID: 164232511
• PubChem CID: 10834146

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7422967
• LogD (pH = 7.4): 5.7422967
• Log P: 5.7422967
• Molar Refractivity: 112.206 cm^3
• Polarizability: 43.937386 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P335730

Used in the preparation of triarylethylenecarboxylic acids useful due to their estrogen receptor affinity and estrogenic potency.

REFERENCES

• Ruenitz, P. et al: J. Med. Chem. 39, 4853 (1996)