Quantitative structure vasodilatory activity relationship – synthesis and “in silico” and “in vitro” evaluation of resveratrol-coumarin hybrids was written by Vilar, Santiago;Quezada, Elias;Alcaide, Carlos;Orallo, Francisco;Santana, Lourdes;Uriarte, Eugenio. And the article was included in QSAR & Combinatorial Science in 2007.Application In Synthesis of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:
Three theor. models have been developed for the prediction of vasodilatory activity through a series of 2-D mol. descriptors. A database of 501 compounds was selected from the literature and, of these compounds, 86 have vasodilatory activity. The QSAR models are capable of differentiating between active and inactive compounds with a level of classification greater than 80%. The models were used to predict the activity of a series of coumarins derived from resveratrol (a natural compound that is present in wine and has good vasodilatory activity) and led to the synthesis of three selected mols. The synthesis of the resveratrol-coumarin hybrids was efficiently achieved through a straight-forward and direct route, and their vasodilatory activities were determined exptl. in rat aorta rings that were pretreated with noradrenaline. The theor. results (“in silico” evaluation) show very good agreement with the exptl. data (“in vitro” evaluation), which provide evidence of the reliability of the theor. calculations and show their applicability in the rational design of new compounds The compound predicted by the three models to be active (compound 6) was confirmed to be the more active than trans-resveratrol. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Application In Synthesis of 4-Acetamidophenyl 2-acetoxybenzoate).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Application In Synthesis of 4-Acetamidophenyl 2-acetoxybenzoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics