About [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate
[4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90339655) has the molecular formula C28H23FN2O5
and a molecular weight of 486.50 g/mol. Its IUPAC name is [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.
Molecular Properties
| Compound Name | [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate |
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| PubChem CID | 90339655 |
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| Molecular Formula | C28H23FN2O5 |
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| Molecular Weight | 486.50 g/mol |
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| Exact Mass | 486.16 |
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| IUPAC Name | [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate |
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| SMILES | Cn1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccccc2F)=N/O)ccc1=O |
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| InChI | InChI=1S/C28H23FN2O5/c1-31-17-21(12-15-27(31)32)26(30-35)16-24(23-4-2-3-5-25(23)29)20-8-6-18(7-9-20)19-10-13-22(14-11-19)36-28(33)34/h2-15,17,24,35H,16H2,1H3,(H,33,34)/b30-26+ |
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| InChIKey | QONRMIOKFBAMBA-URGPHPNLSA-N |
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| XLogP | 5.65 |
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| TPSA | 101.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 486.50 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate (CID 90339655) is [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is Cn1cc(/C(CC(c2ccc(-c3ccc(OC(=O)O)cc3)cc2)c2ccccc2F)=N/O)ccc1=O.
What is the InChIKey of [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is QONRMIOKFBAMBA-URGPHPNLSA-N. The full InChI is InChI=1S/C28H23FN2O5/c1-31-17-21(12-15-27(31)32)26(30-35)16-24(23-4-2-3-5-25(23)29)20-8-6-18(7-9-20)19-10-13-22(14-11-19)36-28(33)34/h2-15,17,24,35H,16H2,1H3,(H,33,34)/b30-26+.
What are the key properties of [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate?
[4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 486.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3E)-1-(2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90339655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).