butyl 2-{[4-oxo-3-phenoxy-2-(trifluoromethyl)-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 187970
• 分子式: C22H19F3O6
• 平均质量: 436.3778696
• 单一同位素质量: 436.11337299
• SMILES: c1(c(c(=O)c2c(o1)cc(OCC(=O)OCCCC)cc2)Oc1ccccc1)C(F)(F)F
• Canonical SMILES: CCCCOC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C22H19F3O6/c1-2-3-11-28-18(26)13-29-15-9-10-16-17(12-15)31-21(22(23,24)25)20(19(16)27)30-14-7-5-4-6-8-14/h4-10,12H,2-3,11,13H2,1H3
• InChIKey: JFYBSQMGTNADNR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243880
• PubChem CID: 1773927

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8169746
• LogD (pH = 7.4): 4.8169746
• Log P: 4.8169746
• 摩尔折射率: 105.2265 cm^3
• 极化性: 39.558304 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds