(E)-{[2-({6-[2-chloro(2H4)phenoxy]-5-fluoropyrimidin-4-yl}oxy)phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene}(methoxy)amine

• ChemBase ID: 169277
• Molecular Formular: C21H16ClFN4O5
• Molecular Mass: 458.8269432
• Monoisotopic Mass: 458.07932553
• SMILES: c1cc(c(cc1)Oc1c(c(ncn1)Oc1c(cccc1)/C(=N\OC)/C1=NOCCO1)F)Cl
• Canonical SMILES: CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1
• InChI: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+
• InChIKey: UFEODZBUAFNAEU-NLRVBDNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-{[2-({6-[2-chloro(^2H₄)phenoxy]-5-fluoropyrimidin-4-yl}oxy)phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene}(methoxy)amine
• IUPAC Traditional name: (E)-{[2-({6-[2-chloro(^2H₄)phenoxy]-5-fluoropyrimidin-4-yl}oxy)phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene}(methoxy)amine
• Synonyms: (E/Z)-[2-[[6-(2-Chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy]phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl-d4)methanone O-Methyloxime; (E/Z)-HEC 5725-d4; (E/Z)-Fluoxastrobin-d4(Mixture)

Database IDs

• PubChem SID: 162263409
• PubChem CID: 71316888

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.219395
• LogD (pH = 7.4): 5.2193966
• Log P: 5.2193966
• Molar Refractivity: 112.7268 cm^3
• Polarizability: 42.926376 Å^3
• Polar Surface Area: 96.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F596703

Labelled Fluoxastrobin (F596700). Leaf-systemic broad-spectrum fungicide for use in cereal and food crops; member of methoxy-imiodihydro-dioxazines. Agricultural fungicide.

REFERENCES

• Milus, E., et al.: Plant Dis., 78, 697 (1994)
• D'Mello, J., et al.: Eur. J. Plant Pathol., 104, 745 (1994)
• Domijan, A., et al.: Food Addit. Contam., 22, 677 (1994)