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

• ChemBase编号: 198830
• 分子式: C29H24O8
• 平均质量: 500.49606
• 单一同位素质量: 500.14711773
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)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)C
• InChI: InChI=1S/C29H24O8/c1-5-34-19-8-11-24-22(14-19)27(16(2)35-24)29(31)36-20-6-9-21-25(15-20)37-26(28(21)30)13-17-12-18(32-3)7-10-23(17)33-4/h6-15H,5H2,1-4H3/b26-13-
• InChIKey: HYYGLRUJOIBSGG-ZMFRSBBQSA-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-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164254740
• PubChem CID: 1802871

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.106189
• LogD (pH = 7.4): 5.106189
• Log P: 5.106189
• 摩尔折射率: 136.9782 cm^3
• 极化性: 52.96995 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 8
• 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