(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate

• ChemBase编号: 209126
• 分子式: C26H18O5
• 平均质量: 410.41812
• 单一同位素质量: 410.11542368
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C26H18O5/c1-16-19(13-18-9-5-6-10-22(18)29-16)14-24-25(27)21-12-11-20(15-23(21)31-24)30-26(28)17-7-3-2-4-8-17/h2-16H,1H3/b24-14-
• InChIKey: ZFBVCHBAJWUCFA-OYKKKHCWSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl benzoate
• IUPAC传统名: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl benzoate

登记号

• PubChem SID: 164265036
• PubChem CID: 16402619

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.130996
• LogD (pH = 7.4): 5.130996
• Log P: 5.130996
• 摩尔折射率: 117.8452 cm^3
• 极化性: 44.494663 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 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