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

• ChemBase编号: 201072
• 分子式: C26H22O8
• 平均质量: 462.44808
• 单一同位素质量: 462.13146766
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1ccc(c(c1)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H22O8/c1-29-17-7-5-15(21(13-17)31-3)11-24-25(27)19-9-8-18(14-22(19)34-24)33-26(28)16-6-10-20(30-2)23(12-16)32-4/h5-14H,1-4H3/b24-11-
• InChIKey: WQSSGEZXXZSMBA-MYKKPKGFSA-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 3,4-dimethoxybenzoate
• IUPAC传统名: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164256982
• PubChem CID: 1758949

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.2330246
• LogD (pH = 7.4): 4.2330246
• Log P: 4.2330246
• 摩尔折射率: 124.702 cm^3
• 极化性: 47.522404 Å^3
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 8
• 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