(2E)-1-[2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 186829
• 分子式: C35H32O4
• 平均质量: 516.62618
• 单一同位素质量: 516.2300595
• SMILES: C1(C(C(CC(=C1)c1ccc(cc1)OC)c1ccccc1)C(=O)/C=C/c1ccccc1)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1(O)C=C(CC(C1C(=O)/C=C/c1ccccc1)c1ccccc1)c1ccc(cc1)OC
• InChI: InChI=1S/C35H32O4/c1-38-30-18-14-26(15-19-30)28-23-32(27-11-7-4-8-12-27)34(33(36)22-13-25-9-5-3-6-10-25)35(37,24-28)29-16-20-31(39-2)21-17-29/h3-22,24,32,34,37H,23H2,1-2H3/b22-13+
• InChIKey: WRBYXBXOFDTHRD-LPYMAVHISA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-[2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one

登记号

• PubChem SID: 164242739
• PubChem CID: 5837575

理论计算性质

• Acid pKa: 13.258304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.4120097
• LogD (pH = 7.4): 7.4120092
• Log P: 7.4120097
• 摩尔折射率: 156.7405 cm^3
• 极化性: 60.397785 Å^3
• 极化表面积: 55.76 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds