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

• ChemBase编号: 200653
• 分子式: C34H24O8
• 平均质量: 560.54956
• 单一同位素质量: 560.14711773
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C34H24O8/c1-20-31(27-17-24(13-15-28(27)40-20)39-19-22-6-4-3-5-7-22)34(37)41-25-12-14-26-29(18-25)42-30(32(26)35)16-21-8-10-23(11-9-21)33(36)38-2/h3-18H,19H2,1-2H3/b30-16-
• InChIKey: KWMLHRMFBBDEJW-UHBFCERESA-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-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164256563
• PubChem CID: 1758493

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: 60.09542 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