ethyl 3-(4-bromophenyl)-7-(4-methoxybenzoyloxy)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 193778
• 分子式: C26H19BrO7
• 平均质量: 523.32886
• 单一同位素质量: 522.03141495
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1ccc(cc1)OC)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H19BrO7/c1-3-32-26(30)24-22(15-4-8-17(27)9-5-15)23(28)20-13-12-19(14-21(20)34-24)33-25(29)16-6-10-18(31-2)11-7-16/h4-14H,3H2,1-2H3
• InChIKey: NMYXPHAQLVFODF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249688
• PubChem CID: 1586329

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.973747
• LogD (pH = 7.4): 5.973747
• Log P: 5.973747
• 摩尔折射率: 128.4521 cm^3
• 极化性: 49.034264 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