7-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 230163
• 分子式: C17H11F3O4
• 平均质量: 336.2620496
• 单一同位素质量: 336.06094349
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)c1c(=O)c2ccc(cc2oc1C(F)(F)F)O
• InChI: InChI=1S/C17H11F3O4/c1-23-11-5-2-9(3-6-11)14-15(22)12-7-4-10(21)8-13(12)24-16(14)17(18,19)20/h2-8,21H,1H3
• InChIKey: ZUXJYWAFEHIOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
• 别名: 7-Hydroxy-3-(4-methoxy-phenyl)-2-trifluoromethyl-chromen-4-one

登记号

• MDL号: MFCD02161602
• PubChem SID: 164286073
• PubChem CID: 5400232

理论计算性质

• Acid pKa: 6.4326367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6290805
• LogD (pH = 7.4): 2.692194
• Log P: 3.6766927
• 摩尔折射率: 80.7049 cm^3
• 极化性: 29.559282 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%