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

• ChemBase编号: 200876
• 分子式: C33H22O8
• 平均质量: 546.52298
• 单一同位素质量: 546.13146766
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C33H22O8/c1-37-22-13-15-26-25(17-22)29(31(41-26)20-6-4-3-5-7-20)33(36)39-23-12-14-24-27(18-23)40-28(30(24)34)16-19-8-10-21(11-9-19)32(35)38-2/h3-18H,1-2H3/b28-16-
• InChIKey: JRJNDPOBDFJSOD-NTFVMDSBSA-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-methoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164256786
• PubChem CID: 1805819

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.4358654
• LogD (pH = 7.4): 6.4358654
• Log P: 6.4358654
• 摩尔折射率: 151.1925 cm^3
• 极化性: 59.70266 Å^3
• 极化表面积: 101.27 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