6-hydroxy-2-(3-iodo-4,5-dimethoxyphenyl)-4H-chromen-4-one

• ChemBase编号: 198623
• 分子式: C17H13IO5
• 平均质量: 424.18659
• 单一同位素质量: 423.98077152
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)O)c1cc(c(c(c1)OC)OC)I
• Canonical SMILES: COc1c(I)cc(cc1OC)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C17H13IO5/c1-21-16-6-9(5-12(18)17(16)22-2)15-8-13(20)11-7-10(19)3-4-14(11)23-15/h3-8,19H,1-2H3
• InChIKey: DRJYFYZQERRBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-2-(3-iodo-4,5-dimethoxyphenyl)-4H-chromen-4-one
• IUPAC传统名: 6-hydroxy-2-(3-iodo-4,5-dimethoxyphenyl)chromen-4-one

登记号

• PubChem SID: 164254533
• PubChem CID: 1752985

理论计算性质

• Acid pKa: 9.136789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.277322
• LogD (pH = 7.4): 3.2695813
• Log P: 3.2774217
• 摩尔折射率: 95.241 cm^3
• 极化性: 36.106823 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 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