Picoxystrobin

C₁₈H₁₆F₃NO₄CAS 117428-22-5367.32 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ester Ether

Properties

Molecular formula: C₁₈H₁₆F₃NO₄
Molar mass: 367.32 g/mol
Exact mass: 367.1031 Da
Melting point: 68–69 °C
logP: 3.84Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 6
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H319 Causes serious eye irritation98.9% of notifiers
H332 Harmful if inhaled100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects57.3% of notifiers

Aggregated from 89 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P317, P337+P317, P391, P501

Identifiers

CAS number

117428-22-5

SMILES

CO/C=C(/C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1

InChIKey

IBSNKSODLGJUMQ-SDNWHVSQSA-N

InChI

InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Benzeneacetic acid, α-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (αE)-
Benzeneacetic acid, α-(methoxymethylene)-2-[[[6-(trifluoromethyl)-2-pyridinyl]oxy]methyl]-, methyl ester, (E)-
ZEN 90160
Acanto
Acapela
Aproach

Work with Picoxystrobin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl (αE)-2-[(6-chloro-4-pyrimidinyl)oxy]-α-(methoxymethylene)benzeneacetate131860-97-443 % similar Azoxystrobin131860-33-840 % similar Trifloxystrobin141517-21-739 % similar Kresoxim-methyl143390-89-036 % similar Methyl 2-(trifluoromethyl)benzoate344-96-733 % similar Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate212755-77-632 % similar Methyl 2-[2-(trifluoromethyl)quinolin-4-yl thio]-acetate175203-42-632 % similar Methyl 2-methyl-3-(trifluoromethyl)benzoate346603-63-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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