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Azoxystrobin acid

CAT: 0926-KXB25509-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-KXB25509-02Size:25 mg
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CAS Number
1185255-09-7
MDL Number
MFCD22989422
Smiles
COC=C (C1=CC=CC=C1OC2=NC=NC (=C2) OC3=CC=CC=C3C#N) C (=O) O
Molecular Formula
C21H15N3O5
Molecular Weight
389.4 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Azoxystrobin acid

Azoxystrobin acid 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 a nitrile, an aromatic ether, an enol ether and an aryloxypyrimidine.

CAS Number1185255-09-7
PubChem CID66685656
IUPAC Name(E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid
Molecular FormulaC21H15N3O5
Molecular Weight389.4
XLogP3.4
Topological Polar Surface Area115
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity631
SMILES
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)O
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+
InChIKey
IKCXDZCEWZARFL-FOWTUZBSSA-N
Chemical Structure
2D Structure
2D structure of Azoxystrobin acid
CAS: 1185255-09-7
CID: 66685656
Formula: C21H15N3O5
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass389.10117059
Monoisotopic Mass389.10117059
Topological Polar Surface Area115 Ų
Heavy Atom Count29
Formal Charge0
Complexity631
Isotope Atom Count0
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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CatalogName
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