(2E)-1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]prop-2-en-1-one

• ChemBase编号: 187097
• 分子式: C35H32O6
• 平均质量: 548.62498
• 单一同位素质量: 548.21988874
• SMILES: C1(=C(Oc2c(C1c1c(C)cccc1)cccc2)c1cc(c(cc1)OC)OC)/C=C/C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)/C=C/C1=C(Oc2c(C1c1ccccc1C)cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C35H32O6/c1-22-10-6-7-11-25(22)34-26-12-8-9-13-29(26)41-35(24-15-19-31(38-3)33(21-24)40-5)27(34)16-17-28(36)23-14-18-30(37-2)32(20-23)39-4/h6-21,34H,1-5H3/b17-16+
• InChIKey: FPAASFJJJJZWAD-WUKNDPDISA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]prop-2-en-1-one

登记号

• PubChem SID: 164243007
• PubChem CID: 5342410

理论计算性质

• Acid pKa: 16.220934
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.619894
• LogD (pH = 7.4): 6.619894
• Log P: 6.619894
• 摩尔折射率: 161.8054 cm^3
• 极化性: 61.57991 Å^3
• 极化表面积: 63.22 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: Derivatives & analogs of Natural Compounds