About [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (PubChem CID 44561843) has the molecular formula C23H26F6O5
and a molecular weight of 496.44 g/mol. Its IUPAC name is [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.
Molecular Properties
| Compound Name | [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate |
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| PubChem CID | 44561843 |
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| Molecular Formula | C23H26F6O5 |
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| Molecular Weight | 496.44 g/mol |
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| Exact Mass | 496.17 |
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| IUPAC Name | [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate |
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| SMILES | CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1 |
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| InChI | InChI=1S/C23H26F6O5/c1-3-5-15(6-4-2)19(31)33-13-21(12-30)11-16(20(32)34-21)7-14-8-17(22(24,25)26)10-18(9-14)23(27,28)29/h7-10,15,30H,3-6,11-13H2,1-2H3/b16-7- |
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| InChIKey | ZHXDKTNHRFMRHI-APSNUPSMSA-N |
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| XLogP | 5.55 |
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| TPSA | 72.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 496.44 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The IUPAC name of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate (CID 44561843) is [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate.
What is the SMILES notation for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The canonical SMILES for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is CCCC(CCC)C(=O)OCC1(CO)C/C(=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
The InChIKey is ZHXDKTNHRFMRHI-APSNUPSMSA-N. The full InChI is InChI=1S/C23H26F6O5/c1-3-5-15(6-4-2)19(31)33-13-21(12-30)11-16(20(32)34-21)7-14-8-17(22(24,25)26)10-18(9-14)23(27,28)29/h7-10,15,30H,3-6,11-13H2,1-2H3/b16-7-.
What are the key properties of [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate?
[(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate has a molecular weight of 496.44 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[[3,5-bis(trifluoromethyl)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2-propylpentanoate is sourced from PubChem (CID 44561843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).