About 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide
3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide (PubChem CID 76671552) has the molecular formula C25H25ClFN3O4
and a molecular weight of 485.94 g/mol. Its IUPAC name is 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
Molecular Properties
| Compound Name | 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide |
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| PubChem CID | 76671552 |
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| Molecular Formula | C25H25ClFN3O4 |
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| Molecular Weight | 485.94 g/mol |
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| Exact Mass | 485.15 |
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| IUPAC Name | 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide |
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| SMILES | CN(CCO)C(=O)c1cccc(C(CC(=NO)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)c1 |
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| InChI | InChI=1S/C25H25ClFN3O4/c1-29(10-11-31)25(33)17-5-3-4-16(12-17)21(20-8-7-19(26)13-22(20)27)14-23(28-34)18-6-9-24(32)30(2)15-18/h3-9,12-13,15,21,31,34H,10-11,14H2,1-2H3 |
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| InChIKey | DINSHHORHNOQMF-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 95.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.94 |
| LogP ≤ 5 | 3.64 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The IUPAC name of 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide (CID 76671552) is 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide.
What is the SMILES notation for 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The canonical SMILES for 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide is CN(CCO)C(=O)c1cccc(C(CC(=NO)c2ccc(=O)n(C)c2)c2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
The InChIKey is DINSHHORHNOQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4/c1-29(10-11-31)25(33)17-5-3-4-16(12-17)21(20-8-7-19(26)13-22(20)27)14-23(28-34)18-6-9-24(32)30(2)15-18/h3-9,12-13,15,21,31,34H,10-11,14H2,1-2H3.
What are the key properties of 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide?
3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide has a molecular weight of 485.94 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-2-fluorophenyl)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)propyl]-N-(2-hydroxyethyl)-N-methylbenzamide is sourced from PubChem (CID 76671552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).