methyl 4-{[(2Z)-6-[(2-methylpropanoyl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase编号: 204927
• 分子式: C21H18O6
• 平均质量: 366.36402
• 单一同位素质量: 366.1103383
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OC(=O)C(C)C)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C21H18O6/c1-12(2)20(23)26-15-8-9-16-17(11-15)27-18(19(16)22)10-13-4-6-14(7-5-13)21(24)25-3/h4-12H,1-3H3/b18-10-
• InChIKey: PZLQYEKBMYNJDH-ZDLGFXPLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2Z)-6-[(2-methylpropanoyl)oxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2Z)-6-[(2-methylpropanoyl)oxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

登记号

• PubChem SID: 164260837
• PubChem CID: 1771391

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0565343
• LogD (pH = 7.4): 4.0565343
• Log P: 4.0565343
• 摩尔折射率: 99.4054 cm^3
• 极化性: 37.81806 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 6
• 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