4-{4-[(2,2-dimethylpropanoyl)oxy]benzoyl}phenyl 2,2-dimethylpropanoate

• ChemBase ID: 162435
• Molecular Formular: C23H26O5
• Molecular Mass: 382.44954
• Monoisotopic Mass: 382.17802393
• SMILES: c1cc(ccc1C(=O)c1ccc(cc1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)OC(=O)C(C)(C)C)c1ccc(cc1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
• InChIKey: KTYGBVWDYRYTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2,2-dimethylpropanoyl)oxy]benzoyl}phenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 4-{4-[(2,2-dimethylpropanoyl)oxy]benzoyl}phenyl 2,2-dimethylpropanoate
• Synonyms: 2,2-Dimethyl-propanoic Acid 4-[4-(2,2-Dimethyl-1-oxopropoxy)benzoyl]phenyl Ester; 4,4'-Bis(trimethylacetoxy)benzophenone

Database IDs

• CAS Number: 112004-83-8
• PubChem SID: 162256570
• PubChem CID: 5113707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.246194
• LogD (pH = 7.4): 6.246194
• Log P: 6.246194
• Molar Refractivity: 106.3031 cm^3
• Polarizability: 41.875195 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 173-174°C

REFERENCES

• Miyano, M., et al.: J. Med. Chem., 31, 1052 (1988)