methyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 199307
• 分子式: C27H22O6
• 平均质量: 442.45998
• 单一同位素质量: 442.14163842
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C27H22O6/c1-4-18-5-7-19(8-6-18)16-31-22-13-14-23-24(15-22)32-17(2)26(25(23)28)33-21-11-9-20(10-12-21)27(29)30-3/h4-15H,1,16H2,2-3H3
• InChIKey: QZALDLPMRCUMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: methyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

登记号

• PubChem SID: 164255217
• PubChem CID: 1754929

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7355623
• LogD (pH = 7.4): 5.7355623
• Log P: 5.7355623
• 摩尔折射率: 126.1219 cm^3
• 极化性: 47.752773 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds