ethyl 4-{[7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-3-yl]oxy}benzoate

• ChemBase编号: 197790
• 分子式: C19H13F3O6
• 平均质量: 394.2981296
• 单一同位素质量: 394.0664228
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)Oc1ccc(C(=O)OCC)cc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C19H13F3O6/c1-2-26-18(25)10-3-6-12(7-4-10)27-16-15(24)13-8-5-11(23)9-14(13)28-17(16)19(20,21)22/h3-9,23H,2H2,1H3
• InChIKey: UEHNVIKHAJXKMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[7-hydroxy-4-oxo-2-(trifluoromethyl)-4H-chromen-3-yl]oxy}benzoate
• IUPAC传统名: ethyl 4-{[7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxy}benzoate

登记号

• PubChem SID: 164253700
• PubChem CID: 5504557

理论计算性质

• LogD (pH = 7.4): 2.9759219
• Log P: 4.083589
• 摩尔折射率: 92.7908 cm^3
• 极化性: 34.028797 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 6.2857733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.018233

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds