(2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 198396
• 分子式: C26H22O3
• 平均质量: 382.45108
• 单一同位素质量: 382.15689456
• SMILES: C\1(=C\c2ccc(c3ccccc3)cc2)/C(=O)c2c(O1)cc(cc2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)O/C(=C\c1ccc(cc1)c1ccccc1)/C2=O)C
• InChI: InChI=1S/C26H22O3/c1-18(2)14-15-28-22-12-13-23-24(17-22)29-25(26(23)27)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-14,16-17H,15H2,1-2H3/b25-16-
• InChIKey: DCSBDZCBGZDFNZ-XYGWBWBKSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-[(3-methylbut-2-en-1-yl)oxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164254306
• PubChem CID: 1802231

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.0530744
• LogD (pH = 7.4): 6.0530744
• Log P: 6.0530744
• 摩尔折射率: 117.7639 cm^3
• 极化性: 45.951756 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 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