3-(4-iodophenoxy)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 183199
• 分子式: C19H15IO5
• 平均质量: 450.22387
• 单一同位素质量: 449.99642158
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)C)Oc1ccc(I)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)oc(c(c2=O)Oc1ccc(cc1)I)C
• InChI: InChI=1S/C19H15IO5/c1-10-16(24-12(3)21)9-8-15-17(22)19(11(2)23-18(10)15)25-14-6-4-13(20)5-7-14/h4-9H,1-3H3
• InChIKey: UPKACKNTAQARJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-iodophenoxy)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(4-iodophenoxy)-2,8-dimethyl-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164239109
• PubChem CID: 1230243

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.478208
• LogD (pH = 7.4): 4.478208
• Log P: 4.478208
• 摩尔折射率: 102.8706 cm^3
• 极化性: 39.070236 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds