3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase编号: 198166
• 分子式: C25H17F3O6
• 平均质量: 470.3940896
• 单一同位素质量: 470.09772292
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)OC)C(F)(F)F)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C(F)(F)F
• InChI: InChI=1S/C25H17F3O6/c1-31-15-9-7-14(8-10-15)24(30)33-16-11-12-18-20(13-16)34-23(25(26,27)28)21(22(18)29)17-5-3-4-6-19(17)32-2/h3-13H,1-2H3
• InChIKey: CGMOBEHUVHQLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl 4-methoxybenzoate
• IUPAC传统名: 3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 4-methoxybenzoate

登记号

• PubChem SID: 164254076
• PubChem CID: 1752599

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.484022
• LogD (pH = 7.4): 5.484022
• Log P: 5.484022
• 摩尔折射率: 116.9901 cm^3
• 极化性: 43.5713 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds