(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2,2-dimethylpropanoate

• ChemBase编号: 201042
• 分子式: C23H24O7
• 平均质量: 412.43246
• 单一同位素质量: 412.15220311
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C(C)(C)C)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OC(=O)C(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H24O7/c1-23(2,3)22(25)29-14-7-8-15-16(12-14)30-17(20(15)24)9-13-10-18(26-4)21(28-6)19(11-13)27-5/h7-12H,1-6H3/b17-9-
• InChIKey: UNQSZRBOAMSLPE-MFOYZWKCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256952
• PubChem CID: 1758876

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.136058
• LogD (pH = 7.4): 4.136058
• Log P: 4.136058
• 摩尔折射率: 111.2707 cm^3
• 极化性: 42.803307 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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