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

• ChemBase编号: 201469
• 分子式: C25H19FO7
• 平均质量: 450.4125632
• 单一同位素质量: 450.11148117
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(F)cccc1)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)c2ccccc2F)cc(c1OC)OC
• InChI: InChI=1S/C25H19FO7/c1-29-21-11-14(12-22(30-2)24(21)31-3)10-20-23(27)17-9-8-15(13-19(17)33-20)32-25(28)16-6-4-5-7-18(16)26/h4-13H,1-3H3/b20-10-
• InChIKey: COZDBQYHIVMHIH-JMIUGGIZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257379
• PubChem CID: 1760044

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5333977
• LogD (pH = 7.4): 4.5333977
• Log P: 4.5333977
• 摩尔折射率: 118.4552 cm^3
• 极化性: 44.696613 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds