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Molecule
Azoxystrobin
CAS: 131860-33-8 · C22H17N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131860-33-8
- Molecular Formula
- C22H17N3O5
- Molecular Mass
- 403.39 g/mol
Identifiers
CAS Registry Number
131860-33-8
SMILES
CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChI Key
WFDXOXNFNRHQEC-GHRIWEEISA-N
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+
Names and Synonyms
- Azoxystrobin Common Name
- Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (αE)- Synonym
- Benzeneacetic acid, 2-[[6-(2-cyanophenoxy)-4-pyrimidinyl]oxy]-α-(methoxymethylene)-, methyl ester, (E)- Synonym
- ICI-A 5504 Synonym
- Amistar Synonym
- Azoxystrobin Synonym
- Methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yloxy]phenyl]-3-methoxypropenoate Synonym
- Heritage Synonym
- Quadris Synonym
- Bankit Synonym
- Abound Synonym
- Priori Synonym
- Protege FL Synonym
- Protege Synonym
- Dynasty Synonym
- Ortiva Synonym
- Heritage 50DF Synonym
- A 14115 Synonym
- Cruiser Extreme Synonym
- Amistar 250SC Synonym
- Azoxystrobine Synonym
- Azaka Synonym
- Onestar Synonym
- Methyl (E)-2-[2-[[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy]phenyl]-3-methoxyacrylate Synonym
- Abound 2.08F Synonym
- Satori Synonym
- Mazolin Synonym
- Mirador Synonym
- Mirador 250SC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 403.39 g/mol | CAS Common Chemistry |
| 403.3940000000001 g/mol | RDKit | |
| 403.394 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azoxystrobin | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C(=COC)C(=O)OC)=C2 | CAS Common Chemistry |
| 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+ | CAS Common Chemistry |
| InChI Key | InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Azoxystrobin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 103.56 Ų | RDKit |
| LogP | 4.093180000000004 | RDKit |
| 4.0932 | RDKit | |
| Molar Refractivity | 106.78100000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 403.11682064400014 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 403.39 g/mol. Edit any field — others recompute live.
