(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase编号: 200429
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C)OC
• InChI: InChI=1S/C19H16O6/c1-11(20)24-14-4-6-15-17(10-14)25-18(19(15)21)9-12-8-13(22-2)5-7-16(12)23-3/h4-10H,1-3H3/b18-9-
• InChIKey: VGORPJHVCPIUHO-NVMNQCDNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256339
• PubChem CID: 1757837

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4941928
• LogD (pH = 7.4): 2.4941928
• Log P: 2.4941928
• 摩尔折射率: 91.1051 cm^3
• 极化性: 34.758358 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 5
• 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