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

• ChemBase编号: 196313
• 分子式: C26H19ClO7
• 平均质量: 478.87786
• 单一同位素质量: 478.08193063
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1ccc(cc1)Cl)cc2)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)OC)OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C26H19ClO7/c1-3-32-26(30)24-22(15-6-10-18(31-2)11-7-15)23(28)20-13-12-19(14-21(20)34-24)33-25(29)16-4-8-17(27)9-5-16/h4-14H,3H2,1-2H3
• InChIKey: YTMWCCAORPFUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252223
• PubChem CID: 1535495

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: 48.136868 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 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