6-ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one

• ChemBase编号: 230174
• 分子式: C18H13F3O3
• 平均质量: 334.2892296
• 单一同位素质量: 334.08167894
• SMILES: c1(c(c(=O)c2c(o1)cc(c(c2)CC)O)c1ccccc1)C(F)(F)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C18H13F3O3/c1-2-10-8-12-14(9-13(10)22)24-17(18(19,20)21)15(16(12)23)11-6-4-3-5-7-11/h3-9,22H,2H2,1H3
• InChIKey: CPRNHRFNUCHSII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
• 别名: 6-Ethyl-7-hydroxy-3-phenyl-2-trifluoromethyl-chromen-4-one

登记号

• CAS号: 105258-37-5
• MDL号: MFCD01089144
• PubChem SID: 164286084
• PubChem CID: 5415660

理论计算性质

• Acid pKa: 6.6925397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7655225
• LogD (pH = 7.4): 4.021735
• Log P: 4.792354
• 摩尔折射率: 83.8839 cm^3
• 极化性: 30.56078 Å^3
• 极化表面积: 46.53 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%