(2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase编号: 199979
• 分子式: C26H22O5
• 平均质量: 414.44988
• 单一同位素质量: 414.1467238
• SMILES: C\1(=C\c2ccc(cc2)C(C)C)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C26H22O5/c1-16(2)18-6-4-17(5-7-18)14-24-25(27)22-13-12-21(15-23(22)31-24)30-26(28)19-8-10-20(29-3)11-9-19/h4-16H,1-3H3/b24-14-
• InChIKey: OUKLOJJJVJVEJQ-OYKKKHCWSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-oxo-2-{[4-(propan-2-yl)phenyl]methylidene}-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate
• IUPAC传统名: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 4-methoxybenzoate

登记号

• PubChem SID: 164255889
• PubChem CID: 1804583

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.9510474
• LogD (pH = 7.4): 5.9510474
• Log P: 5.9510474
• 摩尔折射率: 119.5032 cm^3
• 极化性: 45.3813 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

• 分类: Derivatives & analogs of Natural Compounds