3-(4-chlorophenyl)-6-hexyl-4-oxo-4H-chromen-7-yl 2,4,6-trimethylbenzoate

• ChemBase编号: 189574
• 分子式: C31H31ClO4
• 平均质量: 503.02844
• 单一同位素质量: 502.19108715
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(cc(cc1C)C)C)c(c2)CCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)c1c(C)cc(cc1C)C)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C31H31ClO4/c1-5-6-7-8-9-23-16-25-28(35-18-26(30(25)33)22-10-12-24(32)13-11-22)17-27(23)36-31(34)29-20(3)14-19(2)15-21(29)4/h10-18H,5-9H2,1-4H3
• InChIKey: XRBXDCVVBNKWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-6-hexyl-4-oxo-4H-chromen-7-yl 2,4,6-trimethylbenzoate
• IUPAC传统名: 3-(4-chlorophenyl)-6-hexyl-4-oxochromen-7-yl 2,4,6-trimethylbenzoate

登记号

• PubChem SID: 164245484
• PubChem CID: 1563543

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.879578
• LogD (pH = 7.4): 9.879578
• Log P: 9.879578
• 摩尔折射率: 145.5177 cm^3
• 极化性: 55.548252 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds