About [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate
[1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate (PubChem CID 162407866) has the molecular formula C22H18F3N3O8
and a molecular weight of 509.39 g/mol. Its IUPAC name is [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate.
Molecular Properties
| Compound Name | [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate |
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| PubChem CID | 162407866 |
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| Molecular Formula | C22H18F3N3O8 |
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| Molecular Weight | 509.39 g/mol |
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| Exact Mass | 509.10 |
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| IUPAC Name | [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate |
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| SMILES | O=C1c2ccccc2C(=O)N1CCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-] |
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| InChI | InChI=1S/C22H18F3N3O8/c23-22(24,25)21(17-8-4-3-7-16(17)20(31)27(21)32)35-12-10-13(36-28(33)34)9-11-26-18(29)14-5-1-2-6-15(14)19(26)30/h1-8,13,32H,9-12H2 |
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| InChIKey | KBOUYQMFVUSQGP-UHFFFAOYSA-N |
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| XLogP | 2.92 |
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| TPSA | 139.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.39 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
The IUPAC name of [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate (CID 162407866) is [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate.
What is the SMILES notation for [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
The canonical SMILES for [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate is O=C1c2ccccc2C(=O)N1CCC(CCOC1(C(F)(F)F)c2ccccc2C(=O)N1O)O[N+](=O)[O-].
What is the InChIKey of [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
The InChIKey is KBOUYQMFVUSQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O8/c23-22(24,25)21(17-8-4-3-7-16(17)20(31)27(21)32)35-12-10-13(36-28(33)34)9-11-26-18(29)14-5-1-2-6-15(14)19(26)30/h1-8,13,32H,9-12H2.
What are the key properties of [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate?
[1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate has a molecular weight of 509.39 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dioxoisoindol-2-yl)-5-[2-hydroxy-3-oxo-1-(trifluoromethyl)isoindol-1-yl]oxypentan-3-yl] nitrate is sourced from PubChem (CID 162407866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).