methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate

C22H22FN3O6 — CID 3502945

IUPACmethyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(C)ccc1COc1ccc(-n2ncc(=O)n(C)c2=O)c(F)c1
InChIInChI=1S/C22H22FN3O6/c1-13-5-6-15(19(9-13)32-14(2)21(28)30-4)12-31-16-7-8-18(17(23)10-16)26-22(29)25(3)20(27)11-24-26/h5-11,14H,12H2,1-4H3
InChIKeyRLZRGMFDIPPPPY-UHFFFAOYSA-N
MW443.43 g/mol
LogP1.90
Rot. Bonds7

About methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate

methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate (PubChem CID 3502945) has the molecular formula C22H22FN3O6 and a molecular weight of 443.43 g/mol. Its IUPAC name is methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate
PubChem CID3502945
Molecular FormulaC22H22FN3O6
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(C)ccc1COc1ccc(-n2ncc(=O)n(C)c2=O)c(F)c1
InChIInChI=1S/C22H22FN3O6/c1-13-5-6-15(19(9-13)32-14(2)21(28)30-4)12-31-16-7-8-18(17(23)10-16)26-22(29)25(3)20(27)11-24-26/h5-11,14H,12H2,1-4H3
InChIKeyRLZRGMFDIPPPPY-UHFFFAOYSA-N
XLogP1.90
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (2S)-2-[5-methyl-2-[[3-methyl-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 97033748
methyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759673
2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14277011
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 21265603
methyl 2-(2-formyl-5-methylphenoxy)propanoate
CID 23286419
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 70138183
3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate
CID 161217038
2-[4-chloro-2-fluoro-5-(4-nitrophenoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 14839054
ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759635
2-[(2-fluoro-4-methoxyphenyl)methoxy]-4-methylbenzoic acid
CID 102875976
N-[2-bromo-4-fluoro-5-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-3-(2-methoxyphenyl)-N-methylsulfonylpropanamide
CID 142900050

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate?
The IUPAC name of methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate (CID 3502945) is methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate?
The canonical SMILES for methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate is COC(=O)C(C)Oc1cc(C)ccc1COc1ccc(-n2ncc(=O)n(C)c2=O)c(F)c1.
What is the InChIKey of methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate?
The InChIKey is RLZRGMFDIPPPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6/c1-13-5-6-15(19(9-13)32-14(2)21(28)30-4)12-31-16-7-8-18(17(23)10-16)26-22(29)25(3)20(27)11-24-26/h5-11,14H,12H2,1-4H3.
What are the key properties of methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate?
methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate has a molecular weight of 443.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-fluoro-4-(4-methyl-3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]methyl]-5-methylphenoxy]propanoate is sourced from PubChem (CID 3502945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).