(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-ethoxy-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 200731
• 分子式: C27H19ClO6
• 平均质量: 474.88916
• 单一同位素质量: 474.08701601
• SMILES: c1(c(oc2c1cc(cc2)OCC)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(Cl)cc3)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)Cl)/C3=O)c(o2)C
• InChI: InChI=1S/C27H19ClO6/c1-3-31-18-9-11-22-21(13-18)25(15(2)32-22)27(30)33-19-8-10-20-23(14-19)34-24(26(20)29)12-16-4-6-17(28)7-5-16/h4-14H,3H2,1-2H3/b24-12-
• InChIKey: ACAYXSXMKDUCBK-MSXFZWOLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256641
• PubChem CID: 1805397

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.0255756
• LogD (pH = 7.4): 6.0255756
• Log P: 6.0255756
• 摩尔折射率: 128.8566 cm^3
• 极化性: 49.79415 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