methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate

C20H13ClF4N2O6 — CID 91378493

IUPACmethyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncccc1Oc1cc(-n2c(O)cc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C20H13ClF4N2O6/c1-31-18(30)9-32-19-14(3-2-4-26-19)33-15-8-13(12(22)7-11(15)21)27-16(28)5-10(6-17(27)29)20(23,24)25/h2-8,28H,9H2,1H3
InChIKeyZCTBUSNPJZRBOI-UHFFFAOYSA-N
MW488.78 g/mol
LogP4.09
Rot. Bonds6

About methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate

methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate (PubChem CID 91378493) has the molecular formula C20H13ClF4N2O6 and a molecular weight of 488.78 g/mol. Its IUPAC name is methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
PubChem CID91378493
Molecular FormulaC20H13ClF4N2O6
Molecular Weight488.78 g/mol
Exact Mass488.04
IUPAC Namemethyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
SMILESCOC(=O)COc1ncccc1Oc1cc(-n2c(O)cc(C(F)(F)F)cc2=O)c(F)cc1Cl
InChIInChI=1S/C20H13ClF4N2O6/c1-31-18(30)9-32-19-14(3-2-4-26-19)33-15-8-13(12(22)7-11(15)21)27-16(28)5-10(6-17(27)29)20(23,24)25/h2-8,28H,9H2,1H3
InChIKeyZCTBUSNPJZRBOI-UHFFFAOYSA-N
XLogP4.09
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.78
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate with MolForge

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Related Compounds

methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
methyl 2-[[3-(2-chloro-4-fluoro-5-methylphenoxy)-2-pyridinyl]oxy]acetate
CID 138664444
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798
ethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
CID 167098302
methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
CID 18619204
[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl] acetate
CID 70151063
3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 134221236
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
ethyl 2-[[3-[2-chloro-5-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 149136269
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
CID 137481362
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate?
The IUPAC name of methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate (CID 91378493) is methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate is COC(=O)COc1ncccc1Oc1cc(-n2c(O)cc(C(F)(F)F)cc2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate?
The InChIKey is ZCTBUSNPJZRBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O6/c1-31-18(30)9-32-19-14(3-2-4-26-19)33-15-8-13(12(22)7-11(15)21)27-16(28)5-10(6-17(27)29)20(23,24)25/h2-8,28H,9H2,1H3.
What are the key properties of methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate?
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate has a molecular weight of 488.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate is sourced from PubChem (CID 91378493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).