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

• ChemBase编号: 200541
• 分子式: C20H18O4
• 平均质量: 322.35452
• 单一同位素质量: 322.12050906
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=C)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C20H18O4/c1-13(2)12-23-16-8-9-17-18(11-16)24-19(20(17)21)10-14-4-6-15(22-3)7-5-14/h4-11H,1,12H2,2-3H3/b19-10-
• InChIKey: KJUVPEPUWIPURF-GRSHGNNSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256451
• PubChem CID: 1758135

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.861543
• LogD (pH = 7.4): 3.861543
• Log P: 3.861543
• 摩尔折射率: 93.4174 cm^3
• 极化性: 35.586445 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds