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

• ChemBase编号: 162435
• 分子式: C23H26O5
• 平均质量: 382.44954
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethylpropanoyl)oxy]benzoyl}phenyl 2,2-dimethylpropanoate
• IUPAC传统名: 4-{4-[(2,2-dimethylpropanoyl)oxy]benzoyl}phenyl 2,2-dimethylpropanoate
• 别名: 2,2-Dimethyl-propanoic Acid 4-[4-(2,2-Dimethyl-1-oxopropoxy)benzoyl]phenyl Ester; 4,4'-Bis(trimethylacetoxy)benzophenone

登记号

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

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.246194
• LogD (pH = 7.4): 6.246194
• Log P: 6.246194
• 摩尔折射率: 106.3031 cm^3
• 极化性: 41.875195 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Crystalline Solid
• 熔点: 173-174°C

参考文献

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