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

• ChemBase编号: 212966
• 分子式: C35H28O9
• 平均质量: 592.59142
• 单一同位素质量: 592.17333248
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(c(c(c3)OC)OC)OC)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1cc(OC)c(c(c1)OC)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C35H28O9/c1-5-41-22-12-14-26-25(18-22)31(33(44-26)21-9-7-6-8-10-21)35(37)42-23-11-13-24-27(19-23)43-28(32(24)36)15-20-16-29(38-2)34(40-4)30(17-20)39-3/h6-19H,5H2,1-4H3/b28-15-
• InChIKey: OEHBHOIFLXXHAM-MBTHVWNTSA-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 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164268876
• PubChem CID: 6236009

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.3161826
• LogD (pH = 7.4): 6.3161826
• Log P: 6.3161826
• 摩尔折射率: 163.3054 cm^3
• 极化性: 64.678505 Å^3
• 极化表面积: 102.66 Å^2
• 可自由旋转的化学键: 10
• 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