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

• ChemBase编号: 198698
• 分子式: C34H26O8
• 平均质量: 562.56544
• 单一同位素质量: 562.16276779
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3c(ccc(c3)OC)OC)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1cc(OC)ccc1OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C34H26O8/c1-4-39-23-12-15-28-26(18-23)31(33(42-28)20-8-6-5-7-9-20)34(36)40-24-10-13-25-29(19-24)41-30(32(25)35)17-21-16-22(37-2)11-14-27(21)38-3/h5-19H,4H2,1-3H3/b30-17-
• InChIKey: ZDPYYPGJAVGCSH-LQNQUEJISA-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 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164254608
• PubChem CID: 1753223

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.4738536
• LogD (pH = 7.4): 6.4738536
• Log P: 6.4738536
• 摩尔折射率: 156.8422 cm^3
• 极化性: 62.165165 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 9
• 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