Molecule ID: 6451156

IUPAC Name: 5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

Description: The molecule is an isoxazoline that is 4,5-dihydro-1,2-oxazole-3-carboxylic acid in which both of the hydrogens at position 5 have been replaced by phenyl groups. It is used (particularly as its ethyl ester, known as isoxadifen-ethyl, as a herbicide safener, especially in conjunction with the herbicides fenoxaprop-P-ethyl and iodosulfuron-methyl-sodium. It has a role as a herbicide safener. It is an isoxazoline and a monocarboxylic acid.

SMILES: O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1

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

InChI: InChI=1S/C16H13NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 2.8