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Fluoxastrobin-d4

CAT: 0926-WZB83367-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-WZB83367-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246833-67-9
Smiles
CON=C (C1=CC=CC=C1OC2=C (C (=NC=N2) OC3=CC=CC=C3Cl) F) C4=NOCCO4
Molecular Formula
C21H16ClFN4O5
Molecular Weight
462.8 g/mol
Controlled
No

Chemical Information

Fluoxastrobin-d4
CAS Number1246833-67-9
PubChem CID71316887
IUPAC Name(E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxy-1-(5,5,6,6-tetradeuterio-1,4,2-dioxazin-3-yl)methanimine
Molecular FormulaC21H16ClFN4O5
Molecular Weight462.8
XLogP5.1
Topological Polar Surface Area96.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity672
SMILES
[2H]C1(C(ON=C(O1)/C(=N/OC)/C2=CC=CC=C2OC3=C(C(=NC=N3)OC4=CC=CC=C4Cl)F)([2H])[2H])[2H]
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+/i10D2,11D2
InChIKey
UFEODZBUAFNAEU-HGQGGAQGSA-N
Chemical Structure
2D Structure
2D structure of Fluoxastrobin-d4
CAS: 1246833-67-9
CID: 71316887
Formula: C21H16ClFN4O5
MW: 462.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.8
XLogP35.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass462.1044325
Monoisotopic Mass462.1044325
Topological Polar Surface Area96.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity672
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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