Home > Compound List > Compound details
162255226 molecular structure
click picture or here to close

methyl (2E)-2-[2-({6-[2-cyano(2H4)phenoxy]pyrimidin-4-yl}oxy)phenyl]-3-methoxyprop-2-enoate

ChemBase ID: 161091
Molecular Formular: C22H17N3O5
Molecular Mass: 403.38748
Monoisotopic Mass: 403.11682066
SMILES and InChIs

SMILES:
c1cc(c(cc1)Oc1cc(ncn1)Oc1c(cccc1)/C(=C\OC)/C(=O)OC)C#N
Canonical SMILES:
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC
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+
InChIKey:
WFDXOXNFNRHQEC-GHRIWEEISA-N

Cite this record

CBID:161091 http://www.chembase.cn/molecule-161091.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-2-[2-({6-[2-cyano(2H4)phenoxy]pyrimidin-4-yl}oxy)phenyl]-3-methoxyprop-2-enoate
IUPAC Traditional name
methyl (2E)-2-[2-({6-[2-cyano(2H4)phenoxy]pyrimidin-4-yl}oxy)phenyl]-3-methoxyprop-2-enoate
Synonyms
(αE)-2-[[6-(2-Cyanophenoxy-d4)-4-pyrimidinyl]oxy]-α-(methoxymethylene)benzeneacetic Acid Methyl Ester
Methyl (E)-2-[2-[6-(2-Cyanophenoxy-d4)pyrimidin-4-yloxy]phenyl]-3-methoxypropenoate
Abound-d4
Amistar-d4
Bankit-d4
Cruiser Extreme-d4
Dynasty-d4
Heritage-d4
Ortiva-d4
Priori-d4
Protege-d4
Protege FL-d4
Quadris-d4
Azoxystrobin-d4
PubChem SID
162255226
PubChem CID
71313610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A965152 external link Add to cart
PubChem 71313610 external link
Data Source Data ID Price
TRC
A965152 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.224741  LogD (pH = 7.4) 4.2247524 
Log P 4.2247524  Molar Refractivity 108.736 cm3
Polarizability 41.557686 Å3 Polar Surface Area 103.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A965152 external link
Strobilurin fungicide; inhibits mitochondrial respiration by blocking electron transfer between cytochromes b and c1. Agricultural fungicide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Smalling, K., et al.: Environ. Toxicol. Chem., 29, 2593 (2010)
  • • Lu, X., et al.: Phytopathol., 100, 1162 (2010)
  • • Schafer, R., et al.: Environ. Sci. Technol., 45, 1665 (2010)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle