Molecule ID: 86290119

IUPAC Name: (E)-but-2-enedioic acid;[(2S)-2-[3-(4-chlorophenyl)propyl]-2,4,4-trimethyl-1,3-oxazolidin-3-yl]-imidazol-1-ylmethanone

Description: The molecule is a fumarate salt prepared from (S)-oxpoconazole by reaction of one molecule of fumaric acid for every two molecules of (S)-oxpoconazole. It contains a (S)-oxpoconazole(1+). It is an enantiomer of a (R)-oxpoconazole fumarate.

SMILES: CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)CO[C@@](C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.O=C(O)/C=C/C(=O)O

SELFIES: [C][C][Branch1][C][C][C][O][C@@][Branch1][C][C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1].[C][C][Branch1][C][C][C][O][C@@][Branch1][C][C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][P][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1].[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]

InChI: InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*19-;/m00./s1

Molecular Properties:
- Polar Surface Area: 169.0 Ų
- LogP: nan