About ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (PubChem CID 18759635) has the molecular formula C24H21ClF4N2O6
and a molecular weight of 544.89 g/mol. Its IUPAC name is ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.
Molecular Properties
| Compound Name | ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate |
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| PubChem CID | 18759635 |
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| Molecular Formula | C24H21ClF4N2O6 |
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| Molecular Weight | 544.89 g/mol |
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| Exact Mass | 544.10 |
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| IUPAC Name | ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate |
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| SMILES | CCOC(=O)C(C)Oc1ccccc1COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl |
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| InChI | InChI=1S/C24H21ClF4N2O6/c1-4-35-22(33)13(2)37-18-8-6-5-7-14(18)12-36-19-10-17(16(26)9-15(19)25)31-21(32)11-20(24(27,28)29)30(3)23(31)34/h5-11,13H,4,12H2,1-3H3 |
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| InChIKey | JMPLBNSMSYJDRC-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 88.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.89 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (CID 18759635) is ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccccc1COc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
The InChIKey is JMPLBNSMSYJDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N2O6/c1-4-35-22(33)13(2)37-18-8-6-5-7-14(18)12-36-19-10-17(16(26)9-15(19)25)31-21(32)11-20(24(27,28)29)30(3)23(31)34/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?
ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate has a molecular weight of 544.89 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is sourced from PubChem (CID 18759635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).