Molecule ID: 66685656

IUPAC Name: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid

Description: The molecule is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 1-carboxy-2-methoxyethenyl substituent, also at C-2. It is a metabolite of the fungicidal agrochemical azoxystrobin. It has a role as a marine xenobiotic metabolite. It is an aromatic ether, an aryloxypyrimidine, an enol ether and a nitrile.

SMILES: CO/C=C(/C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1

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

InChI: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: 3.4