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

• ChemBase编号: 201861
• 分子式: C32H22O6
• 平均质量: 502.51348
• 单一同位素质量: 502.14163842
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C32H22O6/c1-19-8-10-20(11-9-19)16-28-30(33)24-14-12-23(18-27(24)37-28)36-32(34)29-25-17-22(35-2)13-15-26(25)38-31(29)21-6-4-3-5-7-21/h3-18H,1-2H3/b28-16-
• InChIKey: ZTHFLSSPJTYMAX-NTFVMDSBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(4-methylphenyl)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-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164257771
• PubChem CID: 1762393

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.94581
• LogD (pH = 7.4): 6.94581
• Log P: 6.94581
• 摩尔折射率: 144.2084 cm^3
• 极化性: 57.08239 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 6
• 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