Ethyl 3-(2-(4-chlorophenoxy)acetamido)propanoate is synthesized and comprehensively studied as an insect growth regulator. The structure has been confirmed using fourier transform infra-red (FT-IR), nuclear magnetic resonance (1D-NMR, 2D-NMR), electrospray ionization (ESI-MS) spectroscopic techniques. The synthesized compound has been tested against the fifth instar of Galleria mellonella in comparison to pyriproxyfen (commercial IGR). Observed LC₅₀ and LC₉₀ values of synthesized compound and pyriproxyfen are 162 ppm & 549 ppm and 125 & 630 ppm respectively. Computational and structural parameters of the synthesized compound are determined and studied. Molecular geometry and unscaled vibrational frequencies are calculated by density functional theory (DFT) method using Becke's three-parameter lee-yang-parr (B3LYP) hybrid functional at 6–311G+(d,2p) level of basis set. The scaled quantum mechanical (SQM) method has been employed to calculate scaled vibrational frequencies. Further, ¹H and ¹³C NMR spectra are calculated with (DFT/ B3LYP) using gage independent atomic orbital method (GIAO) in the gaseous and solvent phases to confirm the structure of synthesized compound. Natural bond orbital (NBO) analysis has been used to study the intramolecular charge transfer (ICT) interactions, delocalization of electron density. HOMO-LUMO energies are calculated to describe global reactivity descriptors which played an important role in explaining the bioactivity of compounds. Parameters are also evaluated in solvent phases using the integral equation formalism polarization continuum model (IEF-PCM) of the DFT method. The Autodock software tool is used to study the binding interactions between ligand and receptor juvenile hormone binding protein (JHBP).

合成并综合研究了 3-(2-(4-氯苯氧基) 乙酰胺基) 丙酸乙酯作为昆虫生长调节剂。已使用傅立叶变换红外 (FT-IR)、核磁共振 (1D-NMR、2D-NMR)、电喷雾电离 (ESI-MS) 光谱技术确认了结构。与吡丙醚（商业 IGR）相比，合成的化合物已针对大蜡螟第五龄进行了测试。观察到的 LC ₅₀和 LC ₉₀合成化合物和吡丙醚的值分别为 162 ppm & 549 ppm 和 125 & 630 ppm。确定和研究合成化合物的计算和结构参数。分子几何形状和未缩放的振动频率是通过密度泛函理论 (DFT) 方法计算的，使用贝克的三参数 lee-yang-parr (B3LYP) 混合泛函在 6–311G+(d,2p) 基组水平。已采用标度量子力学 (SQM) 方法来计算标度振动频率。此外，¹ H 和¹³在气相和溶剂相中使用与量具无关的原子轨道方法 (GIAO) 使用 (DFT/B3LYP) 计算 C NMR 谱，以确认合成化合物的结构。自然键轨道 (NBO) 分析已被用于研究分子内电荷转移 (ICT) 相互作用、电子密度的离域。计算 HOMO-LUMO 能量以描述全局反应性描述符，这在解释化合物的生物活性方面发挥了重要作用。还使用 DFT 方法的积分方程形式极化连续模型 (IEF-PCM) 在溶剂相中评估参数。Autodock 软件工具用于研究配体和受体保幼激素结合蛋白 (JHBP) 之间的结合相互作用。