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

• ChemBase编号: 189699
• 分子式: C19H15ClO5
• 平均质量: 358.7724
• 单一同位素质量: 358.06080126
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)COc1cc(c(cc1)Cl)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)COc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H15ClO5/c1-11-8-18(21)25-17-9-14(3-5-15(11)17)24-19(22)10-23-13-4-6-16(20)12(2)7-13/h3-9H,10H2,1-2H3
• InChIKey: CPFPNCDALITJPV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245609
• PubChem CID: 1181225

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3243847
• LogD (pH = 7.4): 4.3243847
• Log P: 4.3243847
• 摩尔折射率: 92.7711 cm^3
• 极化性: 35.897064 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 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