Crystal structure, Hirshfeld surface analysis, and DFT and mol-ecular docking studies of 6-cyanona-phthalen-2-yl...

In the title compound, C₂₅H₁₇NO₃, the torsion angle associated with the phenyl benzoate group is -173.7 (2)° and that for the benz-yloxy group is -174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanona-phthalene ring and the aromatic ring of the phenyl benzoate and the benz-yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz-yloxy fragments is 72.30 (13)°. In the crystal, the mol-ecules are linked by weak C-H⋯O inter-actions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C-H⋯π inter-actions and two π-π stacking inter-actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis. The mol-ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6-311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol-ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of -9.5 kcal mol^-1.