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

• ChemBase编号: 198523
• 分子式: C26H22O5
• 平均质量: 414.44988
• 单一同位素质量: 414.1467238
• SMILES: C\1(=C\c2ccc(cc2)CC)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)CC)/C2=O
• InChI: InChI=1S/C26H22O5/c1-3-17-4-6-18(7-5-17)14-24-25(27)22-13-12-21(15-23(22)31-24)30-16-19-8-10-20(11-9-19)26(28)29-2/h4-15H,3,16H2,1-2H3/b24-14-
• InChIKey: LERBJLJTFNTKDW-OYKKKHCWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254433
• PubChem CID: 1802626

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.730543
• LogD (pH = 7.4): 5.730543
• Log P: 5.730543
• 摩尔折射率: 119.7896 cm^3
• 极化性: 45.39887 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 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