4-chloro-2-methylphenyl 2-oxo-2H-chromene-3-carboxylate

• ChemBase编号: 189696
• 分子式: C17H11ClO4
• 平均质量: 314.71984
• 单一同位素质量: 314.03458651
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)Oc1c(cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C)OC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C17H11ClO4/c1-10-8-12(18)6-7-14(10)21-16(19)13-9-11-4-2-3-5-15(11)22-17(13)20/h2-9H,1H3
• InChIKey: JOSHIGCMBZVQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-methylphenyl 2-oxo-2H-chromene-3-carboxylate
• IUPAC传统名: 4-chloro-2-methylphenyl 2-oxochromene-3-carboxylate

登记号

• PubChem SID: 164245606
• PubChem CID: 720813

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5252547
• LogD (pH = 7.4): 4.5252547
• Log P: 4.5252547
• 摩尔折射率: 82.0156 cm^3
• 极化性: 31.52675 Å^3
• 极化表面积: 52.6 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