2-Hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-butenamide

Base Information

• Chemical Name: 2-Hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-butenamide
• CAS No.: 126681-79-6
• Molecular Formula: C21H25 N O3
• Molecular Weight: 339.4281
• NSC Number: 658712
• DSSTox Substance ID: DTXSID901035807
• Wikidata: Q76308997
• ChEMBL ID: CHEMBL1991450
• Mol file: 126681-79-6.mol

Synonyms:BRN 4202465;NSC658712;126681-79-6;2-Butenamide, 2-hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-;2-Hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-butenamide;CHEMBL1991450;DTXSID901035807;HMS2797I10;STL344638;AKOS022129093;NSC-658712;NCGC00246507-01;LS-46911;NCI60_020639;(Z)-N-(1-adamantyl)-2-hydroxy-4-oxo-4-(p-tolyl)but-2-enamide;N-(1-Adamantyl)-2-hydroxy-4-(4-methylphenyl)-4-oxo-2-butenamide;(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxo-N-(tricyclo[3.3.1.1~3,7~]dec-1-yl)but-2-enamide

Chemical Property of 2-Hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-butenamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.24g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 339.18344366
• Heavy Atom Count: 25
• Complexity: 545

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=CC(=O)C(=O)NC23CC4CC(C2)CC(C4)C3)O
• Isomeric SMILES: CC1=CC=C(C=C1)/C(=C/C(=O)C(=O)NC23CC4CC(C2)CC(C4)C3)/O

Technology Process of 2-Hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-butenamide

There total 3 articles about 2-Hydroxy-4-(4-methylphenyl)-4-oxo-N-tricyclo(3.3.1.1(sup 3,7))dec-1-yl-2-butenamide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.4%

2-1-adamantyl)imino>-5-p-methyl-phenyl-2,3-dihydro-3-furanone (126681-74-1) → 4-p-methyl-benzoylpyruvic acid N-(11-adamantyl)amide (126681-79-6)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; for 3h;

DOI:10.1007/BF00764713

Reference yield:

5-p-methyl-phenyl-2,3-dihydrofurandione (74831-42-8) → 4-p-methyl-benzoylpyruvic acid N-(11-adamantyl)amide (126681-79-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 98.2 percent / benzene; octane / 1 h / Heating

2: 82.4 percent / 5percent HCl / dioxane / 3 h

With hydrogenchloride; In 1,4-dioxane; octane; benzene;

DOI:10.1007/BF00764713

Reference yield:

1-adamantyl isocyanate (4411-25-0) → 4-p-methyl-benzoylpyruvic acid N-(11-adamantyl)amide (126681-79-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 98.2 percent / benzene; octane / 1 h / Heating

2: 82.4 percent / 5percent HCl / dioxane / 3 h

With hydrogenchloride; In 1,4-dioxane; octane; benzene;

DOI:10.1007/BF00764713

upstream raw materials:

2-1-adamantyl)imino>-5-p-methyl-phenyl-2,3-dihydro-3-furanone

5-p-methyl-phenyl-2,3-dihydrofurandione

1-adamantyl isocyanate

Refernces