Molecule ID: 1712093

IUPAC Name: (4E)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one

Description: The molecule is a 1,3-oxazole compound having a phenyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is a chemical allergen used for immunological experiments, particularly for experiments on delayed type hypersensitivity. It has a role as an allergen. It is a member of 1,3-oxazoles and a gamma-lactone.

SMILES: CCO/C=C1/N=C(c2ccccc2)OC1=O

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

InChI: InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+

Molecular Properties:
- Polar Surface Area: 47.9 Ų
- LogP: 2.1