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Azoxystrobin-d4

CAT: 0926-WDC60639-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-WDC60639-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346606-39-0
MDL Number
MFCD28411613
Smiles
CC1=C (C (=C (C=C1) O) N) C.Cl
Molecular Formula
C22H17N3O5
Molecular Weight
407.4 g/mol
Controlled
No

Chemical Information

Azoxystrobin-d4
CAS Number1346606-39-0
PubChem CID71313610
IUPAC Namemethyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
Molecular FormulaC22H17N3O5
Molecular Weight407.4
XLogP3.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count30
Formal Charge0
Complexity646
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C#N)OC2=CC(=NC=N2)OC3=CC=CC=C3/C(=C\OC)/C(=O)OC)[2H])[2H]
InChI
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+/i3D,5D,7D,9D
InChIKey
WFDXOXNFNRHQEC-IRBJAXQRSA-N
Chemical Structure
2D Structure
2D structure of Azoxystrobin-d4
CAS: 1346606-39-0
CID: 71313610
Formula: C22H17N3O5
MW: 407.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight407.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass407.14192764
Monoisotopic Mass407.14192764
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity646
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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