About [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium
[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium (PubChem CID 70476979) has the molecular formula C23H25F3O8P+
and a molecular weight of 517.41 g/mol. Its IUPAC name is [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium.
Molecular Properties
| Compound Name | [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium |
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| PubChem CID | 70476979 |
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| Molecular Formula | C23H25F3O8P+ |
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| Molecular Weight | 517.41 g/mol |
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| Exact Mass | 517.12 |
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| IUPAC Name | [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium |
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| SMILES | CCOC(=O)C=C(O[P+](=O)OC(C)OC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C23H25F3O8P/c1-5-30-22(27)14-21(34-35(28)33-16(3)29-4)15(2)31-18-10-12-20(13-11-18)32-19-8-6-17(7-9-19)23(24,25)26/h6-16H,5H2,1-4H3/q+1 |
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| InChIKey | OUTJYEIKDLAWMF-UHFFFAOYSA-N |
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| XLogP | 6.39 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.41 |
| LogP ≤ 5 | 6.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium?
The IUPAC name of [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium (CID 70476979) is [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium.
What is the SMILES notation for [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium?
The canonical SMILES for [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium is CCOC(=O)C=C(O[P+](=O)OC(C)OC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium?
The InChIKey is OUTJYEIKDLAWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O8P/c1-5-30-22(27)14-21(34-35(28)33-16(3)29-4)15(2)31-18-10-12-20(13-11-18)32-19-8-6-17(7-9-19)23(24,25)26/h6-16H,5H2,1-4H3/q+1.
What are the key properties of [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium?
[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium has a molecular weight of 517.41 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium is sourced from PubChem (CID 70476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).