4-chloro-2-methylphenyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate

• ChemBase编号: 189704
• 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)OCC(=O)Oc1c(cc(cc1)Cl)C)C
• Canonical SMILES: O=C(Oc1ccc(cc1C)Cl)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H15ClO5/c1-11-8-18(21)25-17-9-14(4-5-15(11)17)23-10-19(22)24-16-6-3-13(20)7-12(16)2/h3-9H,10H2,1-2H3
• InChIKey: WSSCUVMNZZHJJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methylphenyl 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
• IUPAC传统名: 4-chloro-2-methylphenyl 2-[(4-methyl-2-oxochromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164245614
• PubChem CID: 1185362

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: 35.900036 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