(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate

• ChemBase编号: 199590
• 分子式: C25H20O7
• 平均质量: 432.4221
• 单一同位素质量: 432.12090298
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H20O7/c1-28-16-9-8-15(21(13-16)30-3)12-23-24(26)18-11-10-17(14-22(18)32-23)31-25(27)19-6-4-5-7-20(19)29-2/h4-14H,1-3H3/b23-12-
• InChIKey: CCLKGULYEIASJC-FMCGGJTJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255500
• PubChem CID: 1804016

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.390696
• LogD (pH = 7.4): 4.390696
• Log P: 4.390696
• 摩尔折射率: 118.2388 cm^3
• 极化性: 44.989883 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