3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxybenzaldehyde

• ChemBase编号: 120394
• 分子式: C19H21ClO3
• 平均质量: 332.82124
• 单一同位素质量: 332.11792221
• SMILES: c1(c(cc(c(c1)Cl)C)OCc1c(ccc(c1)C=O)OC)C(C)C
• Canonical SMILES: O=Cc1ccc(c(c1)COc1cc(C)c(cc1C(C)C)Cl)OC
• InChI: InChI=1S/C19H21ClO3/c1-12(2)16-9-17(20)13(3)7-19(16)23-11-15-8-14(10-21)5-6-18(15)22-4/h5-10,12H,11H2,1-4H3
• InChIKey: BSWWEPRBROHIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxymethyl]-4-methoxybenzaldehyde
• IUPAC传统名: 3-(4-chloro-2-isopropyl-5-methylphenoxymethyl)-4-methoxybenzaldehyde
• 别名: 3-((4-chloro-2-isopropyl-5-methylphenoxy)methyl)-4-methoxybenzaldehyde

登记号

• PubChem SID: 162214747
• PubChem CID: 590872

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.457354
• LogD (pH = 7.4): 5.457354
• Log P: 5.457354
• 摩尔折射率: 94.2178 cm^3
• 极化性: 35.912098 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false