ethyl 2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}-2-phenylacetate

• ChemBase编号: 198399
• 分子式: C26H22O6
• 平均质量: 430.44928
• 单一同位素质量: 430.14163842
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OC(C(=O)OCC)c1ccccc1)cc2
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)O/C(=C\c1cccc(c1)OC)/C2=O
• InChI: InChI=1S/C26H22O6/c1-3-30-26(28)25(18-9-5-4-6-10-18)31-20-12-13-21-22(16-20)32-23(24(21)27)15-17-8-7-11-19(14-17)29-2/h4-16,25H,3H2,1-2H3/b23-15-
• InChIKey: FQECQSFSLPSTOO-HAHDFKILSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}-2-phenylacetate
• IUPAC传统名: ethyl 2-{[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}-2-phenylacetate

登记号

• PubChem SID: 164254309
• PubChem CID: 5875218

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8040466
• LogD (pH = 7.4): 4.8040466
• Log P: 4.8040466
• 摩尔折射率: 119.9329 cm^3
• 极化性: 46.182007 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds