ethyl 2-(3-benzoylphenyl)propanoate

• ChemBase编号: 172107
• 分子式: C18H18O3
• 平均质量: 282.33372
• 单一同位素质量: 282.12559444
• SMILES: c1(cccc(c1)C(C(=O)OCC)C)C(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3
• InChIKey: CQSMNXCTDMLMLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-benzoylphenyl)propanoate
• IUPAC传统名: ethyl 2-(3-benzoylphenyl)propanoate
• 别名: 3-Benzoyl-α-methylbenzeneacetic Acid Ethyl Ester; Ethyl 2-(3-Benzoylphenyl)propionate; Ketoprofen Ethyl Ester

登记号

• CAS号: 60658-04-0
• PubChem SID: 164228017
• PubChem CID: 9878873

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1160355
• LogD (pH = 7.4): 4.1160355
• Log P: 4.1160355
• 摩尔折射率: 82.0333 cm^3
• 极化性: 31.949842 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - K200845

Ketoprofen ethyl ester is an impurity of Ketoprofen (K200800).

参考文献

• Borodkin, S., et al.: J. Pharm. Sci., 59, 481 (1970)
• Shanbag, V., et al.: J. Pharm. Sci., 81, 149 (1970)
• Khan, M., et al.: Eur. J. Med. Chem., 40, 371 (1970)