tetrachloromethane 2-methyl-4-oxo-3-(4-propylphenoxy)-4H-chromen-7-yl acetate hydrate

• ChemBase编号: 184882
• 分子式: C22H22Cl4O6
• 平均质量: 524.21848
• 单一同位素质量: 522.01704914
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)C)cc2)Oc1ccc(cc1)CCC.C(Cl)(Cl)(Cl)Cl.O
• Canonical SMILES: ClC(Cl)(Cl)Cl.CCCc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)C.O
• InChI: InChI=1S/C21H20O5.CCl4.H2O/c1-4-5-15-6-8-16(9-7-15)26-21-13(2)24-19-12-17(25-14(3)22)10-11-18(19)20(21)23;2-1(3,4)5;/h6-12H,4-5H2,1-3H3;;1H2
• InChIKey: QZJZSFUIULQXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetrachloromethane 2-methyl-4-oxo-3-(4-propylphenoxy)-4H-chromen-7-yl acetate hydrate
• IUPAC传统名: carbona 2-methyl-4-oxo-3-(4-propylphenoxy)chromen-7-yl acetate hydrate

登记号

• PubChem SID: 164240792
• PubChem CID: 52993404

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.438401
• LogD (pH = 7.4): 4.438401
• Log P: 4.438401
• 摩尔折射率: 98.7101 cm^3
• 极化性: 37.590286 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: H2O, CCl4
• 分类: Rare Derivatives of Natural Compounds