About [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate
[[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate (PubChem CID 143544590) has the molecular formula C24H35FNO4P
and a molecular weight of 451.52 g/mol. Its IUPAC name is [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate.
Molecular Properties
| Compound Name | [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate |
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| PubChem CID | 143544590 |
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| Molecular Formula | C24H35FNO4P |
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| Molecular Weight | 451.52 g/mol |
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| Exact Mass | 451.23 |
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| IUPAC Name | [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate |
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| SMILES | C/C=C(\C)OC(F)P.C=C1CN(c2ccc(C(C)C(=O)OC(C)(C)C)cc2)C(=O)C1C |
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| InChI | InChI=1S/C19H25NO3.C5H10FOP/c1-12-11-20(17(21)13(12)2)16-9-7-15(8-10-16)14(3)18(22)23-19(4,5)6;1-3-4(2)7-5(6)8/h7-10,13-14H,1,11H2,2-6H3;3,5H,8H2,1-2H3/b;4-3+ |
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| InChIKey | HUCFKAHECPQVOQ-SCBDLNNBSA-N |
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| XLogP | 5.73 |
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| TPSA | 55.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.52 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate?
The IUPAC name of [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate (CID 143544590) is [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate.
What is the SMILES notation for [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate?
The canonical SMILES for [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate is C/C=C(\C)OC(F)P.C=C1CN(c2ccc(C(C)C(=O)OC(C)(C)C)cc2)C(=O)C1C.
What is the InChIKey of [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate?
The InChIKey is HUCFKAHECPQVOQ-SCBDLNNBSA-N. The full InChI is InChI=1S/C19H25NO3.C5H10FOP/c1-12-11-20(17(21)13(12)2)16-9-7-15(8-10-16)14(3)18(22)23-19(4,5)6;1-3-4(2)7-5(6)8/h7-10,13-14H,1,11H2,2-6H3;3,5H,8H2,1-2H3/b;4-3+.
What are the key properties of [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate?
[[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate has a molecular weight of 451.52 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-but-2-en-2-yl]oxy-fluoromethyl]phosphane;tert-butyl 2-[4-(3-methyl-4-methylidene-2-oxopyrrolidin-1-yl)phenyl]propanoate is sourced from PubChem (CID 143544590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).