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

• ChemBase编号: 193680
• 分子式: C25H16Br2O6
• 平均质量: 572.19894
• 单一同位素质量: 569.93136223
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)c1c(Br)cccc1)cc2)c1ccc(cc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(ccc2c(=O)c1c1ccc(cc1)Br)OC(=O)c1ccccc1Br
• InChI: InChI=1S/C25H16Br2O6/c1-2-31-25(30)23-21(14-7-9-15(26)10-8-14)22(28)18-12-11-16(13-20(18)33-23)32-24(29)17-5-3-4-6-19(17)27/h3-13H,2H2,1H3
• InChIKey: RNXQPIUDDOJVBG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249590
• PubChem CID: 1594669

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.900171
• LogD (pH = 7.4): 6.900171
• Log P: 6.900171
• 摩尔折射率: 129.6117 cm^3
• 极化性: 49.396423 Å^3
• 极化表面积: 78.9 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