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

• ChemBase编号: 200547
• 分子式: C34H24O8
• 平均质量: 560.54956
• 单一同位素质量: 560.14711773
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C34H24O8/c1-3-39-23-14-16-27-26(18-23)30(32(42-27)21-7-5-4-6-8-21)34(37)40-24-13-15-25-28(19-24)41-29(31(25)35)17-20-9-11-22(12-10-20)33(36)38-2/h4-19H,3H2,1-2H3/b29-17-
• InChIKey: BPIFYCSNHXAZFZ-RHANQZHGSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164256457
• PubChem CID: 1758147

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.792673
• LogD (pH = 7.4): 6.792673
• Log P: 6.792673
• 摩尔折射率: 155.9411 cm^3
• 极化性: 61.54581 Å^3
• 极化表面积: 101.27 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