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

C23H22ClF2N3O6 — CID 167098302

IUPACethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(C)(C)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C23H22ClF2N3O6/c1-5-33-20(31)12-34-21-16(7-6-8-27-21)35-17-10-15(14(25)9-13(17)24)29-19(30)11-18(23(2,3)26)28(4)22(29)32/h6-11H,5,12H2,1-4H3
InChIKeyXMWPOKPCZFUSQD-UHFFFAOYSA-N
MW509.89 g/mol
LogP3.66
Rot. Bonds8

About 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

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 (PubChem CID 167098302) has the molecular formula C23H22ClF2N3O6 and a molecular weight of 509.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
PubChem CID167098302
Molecular FormulaC23H22ClF2N3O6
Molecular Weight509.89 g/mol
Exact Mass509.12
IUPAC Nameethyl 2-[[3-[2-chloro-4-fluoro-5-[4-(2-fluoropropan-2-yl)-3-methyl-2,6-dioxopyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetate
SMILESCCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(C)(C)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C23H22ClF2N3O6/c1-5-33-20(31)12-34-21-16(7-6-8-27-21)35-17-10-15(14(25)9-13(17)24)29-19(30)11-18(23(2,3)26)28(4)22(29)32/h6-11H,5,12H2,1-4H3
InChIKeyXMWPOKPCZFUSQD-UHFFFAOYSA-N
XLogP3.66
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.89
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-[4-chloro-2-fluoro-5-[[2-(2-oxopropoxy)-3-pyridinyl]oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 123207843
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-5-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 149136269
[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
3-[2-fluoro-4-methyl-5-[(2-propoxy-3-pyridinyl)oxy]phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 153426095
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
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
CID 91378493
cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 171512638
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
1-amino-3-[4-chloro-5-[(3-ethylsulfonyl-2-pyridinyl)oxy]-2-fluorophenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15484197
2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178572

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)COc1ncccc1Oc1cc(-n2c(=O)cc(C(C)(C)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is XMWPOKPCZFUSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O6/c1-5-33-20(31)12-34-21-16(7-6-8-27-21)35-17-10-15(14(25)9-13(17)24)29-19(30)11-18(23(2,3)26)28(4)22(29)32/h6-11H,5,12H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 509.89 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167098302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).