Crystal structure and Hirshfeld surface analysis of 6-((<i>E</i>)-2-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}ethenyl)-4,5-dihydropyridazin-3(2<i>H</i>)-one

Daoui, Said; Muwafaq, Israa; Çınar, Emine Berrin; Abudunia, Abdulmalik; Dege, Necmi; Benchat, N.; Karrouchi, Khalid

doi:10.1107/s205698902101238x

Cited by 3 publications

(2 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The theoretical values for these two intramolecular hydrogen bonds (O22 ··· H31 and O38 ··· H15) were 2.475 and 2.236, respectively. [ 32‐34 ] The bond lengths of phenyl ring, namely, C39–C40, C39–C41, C40–C42, C41–C44, C42–C45 and C44–C45 were 1.404, 1.399, 1,385, 1.391 and 1.395 Å respectively. The C41–F47, C42–F49 and C45–F48 bond distances were 1.340, 1.343 and 1.339 Å.…”

Section: Resultsmentioning

confidence: 99%

Synthesis and characterization of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate. A DFT approach

Adaikalaraj,

Bhakiaraj,

Asha

et al. 2022

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

This study details the synthesis and spectrum analysis of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate (TFPPC). Hydrogen bonding between the carboxylate side chain and the dihydropyrimidine ring bearing the methyl group is caused via the C30–H31–O22 interaction. 2.475 and 2.236 are the intramolecular hydrogen bonds in these two O22H31 and O38H15 molecules, respectively. We were able to establish the optical characteristics of this unique (TFPPC) molecule using the polar relationship, which was utilized to forecast the change in hyperpolarizability. To study the optical band gap between valence and conduction bands and the electrostatic potential of the molecule, DFT simulations were used. The docking experiments were performed to theoretically assess the antibacterial capabilities of the chemical. Staphylococcus aureus is more efficient against Bacillus subtilis in terms of antibacterial activity. Feature drug development may take into account the compound's drug‐like properties. Toxicological predictions show that the molecule is less harmful, and its in‐silico properties are significant.

show abstract

Section: Resultsmentioning

confidence: 99%

Synthesis and characterization of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate. A DFT approach

Adaikalaraj,

Bhakiaraj,

Asha

et al. 2022

Vietnam Journal of Chemistry

View full text Add to dashboard Cite

show abstract

“…Pyridazinone as well s-triazine derivatives are a class of nitrogenous heterocyclic chemicals, have drawn a lot of attention because of its potential therapeutic and pharmacological effects as anti-tumor, anti-inflammatory, anti-fungal, antidepressant, anticonvulsant, anti-tubercular and antiviral agents [ 1 , 2 ]. Triazine derivatives are effective antiviral, antibacterial, and antiparasitic medications [ 3 ].…”

Section: Introductionmentioning

confidence: 99%

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

Begam

Kanagathara

Marchewka

et al. 2022

Heliyon

View full text Add to dashboard Cite

Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate

Kalai¹,

Baydere²,

Dege³

et al. 2022

Acta Cryst E

Self Cite

View full text Add to dashboard Cite

The title compound, C22H15N3O4, is built up from a central imidazo[1,2-a]pyridine ring system connected to a nitroso group, a phenyl ring and a 2-oxo-2-phenylethyl acetate group. The imidazo[1,2-a] pyridine ring system is almost planar (r.m.s. deviation = 0.017 Å) and forms dihedral angles of 22.74 (5) and 45.37 (5)°, respectively, with the phenyl ring and the 2-oxo-2-phenylethyl acetate group. In the crystal, the molecules are linked into chains parallel to the b axis by C—H...O hydrogen bonds, generating R 2 1 (5) and R 4 4 (28) graph-set motifs. The chains are further linked into a three-dimensional network by C—H...π and π-stacking interactions. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing that the most important contributions for the crystal packing are from H...H (36.2%), H...C/C...H (20.5%), H...O/O...H (20.0%), C...O/O...C (6.5%), C...N/N...C (6.2%), H...N/N...H (4.5%) and C...C (4.3%) interactions.

show abstract

Crystal structure and Hirshfeld surface analysis of 6-((E)-2-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}ethenyl)-4,5-dihydropyridazin-3(2H)-one

Cited by 3 publications

References 23 publications

Synthesis and characterization of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate. A DFT approach

Synthesis and characterization of ethyl‐6‐methyl‐2‐oxo‐4‐(3‐(2,4,5‐trifluorobenzamido)phenyl)‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxylate. A DFT approach

DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-a]pyridine-8-carboxylate

Contact Info

Product

Resources

About