Description

Hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate (CAS No. 168689-49-4) is a high-purity synthetic organic compound with the molecular formula C₃₅H₅₃ClN₂O₇. This specialized ester derivative features a complex oxazolidinone-based structure, making it a valuable intermediate for pharmaceutical and biochemical research. The compound’s hexadecyl chain enhances lipophilicity, while the chloro and oxazolidinone functional groups provide unique reactivity. Supplied as a white to off-white crystalline powder, it is characterized by high stability under standard laboratory conditions. Ideal for medicinal chemistry applications, this compound is rigorously tested for purity (typically ≥95% by HPLC) and is packaged under inert atmosphere to ensure long-term stability. Researchers can utilize this chemical for targeted synthesis, enzyme inhibition studies, or as a reference standard in analytical applications.

Properties

• CAS Number: 168689-49-4
• Complexity: 993
• IUPAC Name: hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-oxazolidin-3-yl)-4,4-dimethyl-3-oxo-pentanoyl]amino]benzoate
• InChI: InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)
• InChI Key: AXHHFGVVBVHHPY-UHFFFAOYSA-N
• Exact Mass: 648.3541297
• Molecular Formula: C35H53ClN2O7
• Molecular Weight: 649.3
• SMILES: CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)C(OC2=O)(C)C
• Topological: 119
• Monoisotopic Mass: 648.3541297
• Physical Description: Dry Powder
• Synonyms: EC 418-550-9, hexadecyl 4-chloro-3-(2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido)benzoate, HEXADECYL 4-CHLORO-3-[2-(5,5-DIMETHYL-2,4-DIOXO-1,3-OXAZOLIDIN-3-YL)-4,4-DIMETHYL-3-OXOPENTAMIDO]BENZOATE, Benzoic acid, 4-chloro-3-((2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-4,4-dimethyl-1,3-dioxopentyl)amino)-, hexadecyl ester, Benzoic acid, 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-4,4-dimethyl-1,3-dioxopentyl]amino]-, hexadecyl ester, 418-550-9, 688-100-6, 168689-49-4, hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate, AXHHFGVVBVHHPY-UHFFFAOYSA-N, Hexadecyl 4-chloro-3-{[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino}benzoate, SCHEMBL10021035, DTXSID50432756, AKOS040768991, NS00003667, hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-oxazolidin-3-yl)-4,4-dimethyl-3-oxo-pentanoyl]amino]benzoate

Application

This compound serves as a key intermediate in the synthesis of novel pharmaceutical agents, particularly those targeting enzyme inhibition pathways. Its unique oxazolidinone moiety makes it valuable for developing antimicrobial and anti-inflammatory drug candidates. Researchers may employ it in structure-activity relationship studies or as a building block for complex molecular architectures. The lipophilic hexadecyl ester group enhances cell membrane permeability, making it particularly useful for biological studies requiring intracellular delivery.

Safety and Hazards

GHS Hazard Statements

• H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P273, and P501

Hazard Classes and Categories

• Aquatic Chronic 4 (100%)

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