3-(4-chlorophenoxy)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase编号: 230178
• 分子式: C18H15ClO4
• 平均质量: 330.7623
• 单一同位素质量: 330.06588664
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)Oc1ccc(Cl)cc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H15ClO4/c1-3-11-8-14-16(9-15(11)20)22-10(2)18(17(14)21)23-13-6-4-12(19)5-7-13/h4-9,20H,3H2,1-2H3
• InChIKey: BQPVYWLZTDSRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenoxy)-6-ethyl-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(4-chlorophenoxy)-6-ethyl-7-hydroxy-2-methylchromen-4-one
• 别名: 3-(4-Chloro-phenoxy)-6-ethyl-7-hydroxy-2-methyl-chromen-4-one

登记号

• MDL号: MFCD06660649
• PubChem SID: 164286088
• PubChem CID: 5845273

理论计算性质

• Acid pKa: 6.5834446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.65286
• LogD (pH = 7.4): 3.8278606
• Log P: 4.687051
• 摩尔折射率: 89.7624 cm^3
• 极化性: 33.801666 Å^3
• 极化表面积: 55.76 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

• 纯度: 95%