About [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate (PubChem CID 86301385) has the molecular formula C28H19ClF2N2O6
and a molecular weight of 552.92 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate.
Molecular Properties
| Compound Name | [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate |
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| PubChem CID | 86301385 |
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| Molecular Formula | C28H19ClF2N2O6 |
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| Molecular Weight | 552.92 g/mol |
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| Exact Mass | 552.09 |
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| IUPAC Name | [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate |
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| SMILES | O=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C28H19ClF2N2O6/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18/h1-12,14-15,25H,13,16H2 |
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| InChIKey | YJSPJFHLCWCFHA-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 108.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.92 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate (CID 86301385) is [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate is O=C(COC(=O)C(Cc1ccc(F)cc1)n1ccc(-c2cc(Cl)ccc2[N+](=O)[O-])cc1=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is YJSPJFHLCWCFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClF2N2O6/c29-20-5-10-24(33(37)38)23(15-20)19-11-12-32(27(35)14-19)25(13-17-1-6-21(30)7-2-17)28(36)39-16-26(34)18-3-8-22(31)9-4-18/h1-12,14-15,25H,13,16H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 552.92 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 86301385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).