Molecule ID: 11498742

IUPAC Name: 8-(2,6-diethyl-4-methylphenyl)-9-hydroxy-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

Description: The molecule is an organic hydroxy compound resulting from the hydrolysis of the the pivalate ester group of the proherbicide pinoxaden. It has a role as an agrochemical, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an environmental contaminant, a xenobiotic and a herbicide. It is a pyrazolooxadiazepine, an organic hydroxy compound and a member of benzenes.

SMILES: CCc1cc(C)cc(CC)c1-c1c(O)n2n(c1=O)CCOCC2

SELFIES: [C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][C][=C][Branch1][C][O][N][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][O][C][C][Ring1][=Branch2]

InChI: InChI=1S/C18H24N2O3/c1-4-13-10-12(3)11-14(5-2)15(13)16-17(21)19-6-8-23-9-7-20(19)18(16)22/h10-11,21H,4-9H2,1-3H3

Molecular Properties:
- Polar Surface Area: 53.0 Ų
- LogP: 3.1