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

• ChemBase编号: 199973
• 分子式: C27H24O9
• 平均质量: 492.47406
• 单一同位素质量: 492.14203235
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC)OC
• InChI: InChI=1S/C27H24O9/c1-30-17-7-9-20(31-2)15(10-17)11-22-25(28)19-8-6-18(14-21(19)36-22)35-27(29)16-12-23(32-3)26(34-5)24(13-16)33-4/h6-14H,1-5H3/b22-11-
• InChIKey: HLERHXSPQVWFKL-JJFYIABZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255883
• PubChem CID: 1804561

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 4.0753536
• LogD (pH = 7.4): 4.0753536
• Log P: 4.0753536
• 摩尔折射率: 131.1652 cm^3
• 极化性: 50.06175 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 9
• 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