3-(4-chlorophenyl)-7-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-4H-chromen-4-one

• ChemBase编号: 196362
• 分子式: C28H21ClO5
• 平均质量: 472.91634
• 单一同位素质量: 472.10775145
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1c3c(oc(=O)c1)cc(c(c3)C)C)cc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OCc1cc(=O)oc2c1cc(C)c(c2)C
• InChI: InChI=1S/C28H21ClO5/c1-15-10-23-19(12-26(30)34-24(23)11-16(15)2)14-32-21-8-9-22-25(13-21)33-17(3)27(28(22)31)18-4-6-20(29)7-5-18/h4-13H,14H2,1-3H3
• InChIKey: FXTJBYOOIGNTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-7-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(4-chlorophenyl)-7-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-2-methylchromen-4-one

登记号

• PubChem SID: 164252272
• PubChem CID: 1800692

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.3334174
• LogD (pH = 7.4): 6.3334174
• Log P: 6.3334174
• 摩尔折射率: 132.2537 cm^3
• 极化性: 49.982132 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds