About 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043422) has the molecular formula C28H28ClFN2O4
and a molecular weight of 510.99 g/mol. Its IUPAC name is 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one |
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| PubChem CID | 58043422 |
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| Molecular Formula | C28H28ClFN2O4 |
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| Molecular Weight | 510.99 g/mol |
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| Exact Mass | 510.17 |
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| IUPAC Name | 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one |
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| SMILES | Cn1cc(/C(CC(c2ccc(C(=O)CC3CCOCC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O |
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| InChI | InChI=1S/C28H28ClFN2O4/c1-32-17-20(7-9-28(32)34)26(31-35)16-23(21-4-2-3-5-24(21)29)19-6-8-22(25(30)15-19)27(33)14-18-10-12-36-13-11-18/h2-9,15,17-18,23,35H,10-14,16H2,1H3/b31-26+ |
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| InChIKey | LDYAJHDKNWIROG-GKPLWNPISA-N |
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| XLogP | 5.58 |
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| TPSA | 80.89 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.99 |
| LogP ≤ 5 | 5.58 |
| H-Bond Donors ≤ 5 | 1 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043422) is 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2ccc(C(=O)CC3CCOCC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O.
What is the InChIKey of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is LDYAJHDKNWIROG-GKPLWNPISA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c1-32-17-20(7-9-28(32)34)26(31-35)16-23(21-4-2-3-5-24(21)29)19-6-8-22(25(30)15-19)27(33)14-18-10-12-36-13-11-18/h2-9,15,17-18,23,35H,10-14,16H2,1H3/b31-26+.
What are the key properties of 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 510.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(2-chlorophenyl)-2-[3-fluoro-4-[2-(oxan-4-yl)acetyl]phenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).