Molecule ID: 1101514

IUPAC Name: N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide

Description: The molecule is a member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted at positions 2 and 5 by 4-ethylphenyl and 3-nitrobenzamido groups respectively. It is a member of 1,3-benzoxazoles, a member of benzamides and a C-nitro compound.

SMILES: CCc1ccc(-c2nc3cc(N=C(O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1

SELFIES: [C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]

InChI: InChI=1S/C22H17N3O4/c1-2-14-6-8-15(9-7-14)22-24-19-13-17(10-11-20(19)29-22)23-21(26)16-4-3-5-18(12-16)25(27)28/h3-13H,2H2,1H3,(H,23,26)

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 4.9