About 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043484) has the molecular formula C26H24ClFN2O3
and a molecular weight of 466.94 g/mol. Its IUPAC name is 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
Molecular Properties
| Compound Name | 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one |
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| PubChem CID | 58043484 |
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| Molecular Formula | C26H24ClFN2O3 |
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| Molecular Weight | 466.94 g/mol |
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| Exact Mass | 466.15 |
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| IUPAC Name | 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one |
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| SMILES | Cn1cc(/C(CC(c2ccc(C(=O)CC3CC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O |
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| InChI | InChI=1S/C26H24ClFN2O3/c1-30-15-18(9-11-26(30)32)24(29-33)14-21(19-4-2-3-5-22(19)27)17-8-10-20(23(28)13-17)25(31)12-16-6-7-16/h2-5,8-11,13,15-16,21,33H,6-7,12,14H2,1H3/b29-24+ |
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| InChIKey | HJMQAXNTZWJJHN-RMLRFSFXSA-N |
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| XLogP | 5.56 |
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| TPSA | 71.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 466.94 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043484) is 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2ccc(C(=O)CC3CC3)c(F)c2)c2ccccc2Cl)=N/O)ccc1=O.
What is the InChIKey of 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is HJMQAXNTZWJJHN-RMLRFSFXSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-30-15-18(9-11-26(30)32)24(29-33)14-21(19-4-2-3-5-22(19)27)17-8-10-20(23(28)13-17)25(31)12-16-6-7-16/h2-5,8-11,13,15-16,21,33H,6-7,12,14H2,1H3/b29-24+.
What are the key properties of 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 466.94 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(2-chlorophenyl)-2-[4-(2-cyclopropylacetyl)-3-fluorophenyl]ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).