3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 183860
• 分子式: C18H13ClO5
• 平均质量: 344.74582
• 单一同位素质量: 344.0451512
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)Oc1ccc(Cl)cc1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H13ClO5/c1-10-18(24-13-5-3-12(19)4-6-13)17(21)15-8-7-14(23-11(2)20)9-16(15)22-10/h3-9H,1-2H3
• InChIKey: RHILJJYQHLUIJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenoxy)-2-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(4-chlorophenoxy)-2-methyl-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164239770
• PubChem CID: 736934

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.639887
• LogD (pH = 7.4): 3.639887
• Log P: 3.639887
• 摩尔折射率: 89.2717 cm^3
• 极化性: 34.048943 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: Derivatives & analogs of Natural Compounds