About methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71654851) has the molecular formula C23H19ClF3N3O4
and a molecular weight of 493.87 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
Molecular Properties
| Compound Name | methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| PubChem CID | 71654851 |
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| Molecular Formula | C23H19ClF3N3O4 |
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| Molecular Weight | 493.87 g/mol |
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| Exact Mass | 493.10 |
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| IUPAC Name | methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate |
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| SMILES | CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)cc2)n1 |
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| InChI | InChI=1S/C23H19ClF3N3O4/c1-32-13-18(21(31)33-2)17-6-4-3-5-14(17)12-34-20-11-19(23(25,26)27)29-22(30-20)28-16-9-7-15(24)8-10-16/h3-11,13H,12H2,1-2H3,(H,28,29,30)/b18-13+ |
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| InChIKey | NAHIXZFZAWWRSO-QGOAFFKASA-N |
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| XLogP | 5.63 |
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| TPSA | 82.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.87 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71654851) is methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is NAHIXZFZAWWRSO-QGOAFFKASA-N. The full InChI is InChI=1S/C23H19ClF3N3O4/c1-32-13-18(21(31)33-2)17-6-4-3-5-14(17)12-34-20-11-19(23(25,26)27)29-22(30-20)28-16-9-7-15(24)8-10-16/h3-11,13H,12H2,1-2H3,(H,28,29,30)/b18-13+.
What are the key properties of methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 493.87 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[2-(4-chloroanilino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71654851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).