ethyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 199055
• 分子式: C28H24O6
• 平均质量: 456.48656
• 单一同位素质量: 456.15728849
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C28H24O6/c1-4-19-6-8-20(9-7-19)17-32-23-14-15-24-25(16-23)33-18(3)27(26(24)29)34-22-12-10-21(11-13-22)28(30)31-5-2/h4,6-16H,1,5,17H2,2-3H3
• InChIKey: AUXNGKMAKZYHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: ethyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

登记号

• PubChem SID: 164254965
• PubChem CID: 1754119

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.09237
• LogD (pH = 7.4): 6.09237
• Log P: 6.09237
• 摩尔折射率: 130.8705 cm^3
• 极化性: 49.594223 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 9
• 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