(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase编号: 201842
• 分子式: C32H22O6
• 平均质量: 502.51348
• 单一同位素质量: 502.14163842
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccccc3)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccccc1)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C32H22O6/c1-2-35-22-14-16-26-25(18-22)29(31(38-26)21-11-7-4-8-12-21)32(34)36-23-13-15-24-27(19-23)37-28(30(24)33)17-20-9-5-3-6-10-20/h3-19H,2H2,1H3/b28-17-
• InChIKey: YYJMRAFYKGUCCB-QRQIAZFYSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC传统名: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl 5-ethoxy-2-phenyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164257752
• PubChem CID: 1762329

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.7891965
• LogD (pH = 7.4): 6.7891965
• Log P: 6.7891965
• 摩尔折射率: 143.9158 cm^3
• 极化性: 57.16199 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 7
• 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