ethyl 7-(4-chlorobenzoyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193750
• 分子式: C26H19ClO7
• 平均质量: 478.87786
• 单一同位素质量: 478.08193063
• SMILES: c1(c(oc2c(c1=O)ccc(c2)OC(=O)c1ccc(cc1)Cl)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccccc1OC)OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H19ClO7/c1-3-32-26(30)24-22(18-6-4-5-7-20(18)31-2)23(28)19-13-12-17(14-21(19)34-24)33-25(29)15-8-10-16(27)11-9-15/h4-14H,3H2,1-2H3
• InChIKey: OQWCZLSCCZUNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(4-chlorobenzoyloxy)-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 7-(4-chlorobenzoyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164249660
• PubChem CID: 1306154

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.809039
• LogD (pH = 7.4): 5.809039
• Log P: 5.809039
• 摩尔折射率: 125.6341 cm^3
• 极化性: 48.139145 Å^3
• 极化表面积: 88.13 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