3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase编号: 189714
• 分子式: C23H15BrO6
• 平均质量: 467.2656
• 单一同位素质量: 466.0052002
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)cc2)Oc1c(Br)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1Br
• InChI: InChI=1S/C23H15BrO6/c1-27-15-8-6-14(7-9-15)23(26)29-16-10-11-17-20(12-16)28-13-21(22(17)25)30-19-5-3-2-4-18(19)24/h2-13H,1H3
• InChIKey: AAFBDJXSSWFSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-bromophenoxy)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
• IUPAC传统名: 3-(2-bromophenoxy)-4-oxochromen-7-yl 4-methoxybenzoate

登记号

• PubChem SID: 164245624
• PubChem CID: 1181327

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4990253
• LogD (pH = 7.4): 5.4990253
• Log P: 5.4990253
• 摩尔折射率: 113.4043 cm^3
• 极化性: 43.351833 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds