(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-fluorobenzoate

• ChemBase编号: 208348
• 分子式: C26H21FO7
• 平均质量: 464.4391432
• 单一同位素质量: 464.12713123
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)c1c(F)cccc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)c2ccccc2F)cc(c1OC)OC
• InChI: InChI=1S/C26H21FO7/c1-14-19(34-26(29)16-7-5-6-8-18(16)27)10-9-17-23(28)20(33-24(14)17)11-15-12-21(30-2)25(32-4)22(13-15)31-3/h5-13H,1-4H3/b20-11-
• InChIKey: FLUKADNYKOIDMR-JAIQZWGSSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-fluorobenzoate
• IUPAC传统名: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2-fluorobenzoate

登记号

• PubChem SID: 164264258
• PubChem CID: 1783583

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.046819
• LogD (pH = 7.4): 5.046819
• Log P: 5.046819
• 摩尔折射率: 123.4964 cm^3
• 极化性: 46.456882 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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