About [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 174238930) has the molecular formula C25H25F3N2O5S
and a molecular weight of 522.55 g/mol. Its IUPAC name is [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 174238930 |
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| Molecular Formula | C25H25F3N2O5S |
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| Molecular Weight | 522.55 g/mol |
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| Exact Mass | 522.14 |
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| IUPAC Name | [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate |
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| SMILES | C=C(OCC)c1nccc(COc2ccc(C(C)(C)c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)n1 |
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| InChI | InChI=1S/C25H25F3N2O5S/c1-5-33-17(2)23-29-15-14-20(30-23)16-34-21-10-6-18(7-11-21)24(3,4)19-8-12-22(13-9-19)35-36(31,32)25(26,27)28/h6-15H,2,5,16H2,1,3-4H3 |
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| InChIKey | AYNGJIMGZBAYHQ-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 87.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.55 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate (CID 174238930) is [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate is C=C(OCC)c1nccc(COc2ccc(C(C)(C)c3ccc(OS(=O)(=O)C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is AYNGJIMGZBAYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5S/c1-5-33-17(2)23-29-15-14-20(30-23)16-34-21-10-6-18(7-11-21)24(3,4)19-8-12-22(13-9-19)35-36(31,32)25(26,27)28/h6-15H,2,5,16H2,1,3-4H3.
What are the key properties of [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 522.55 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[2-(1-ethoxyethenyl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 174238930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).