About 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde
2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde (PubChem CID 90176646) has the molecular formula C28H24ClF3N4O5
and a molecular weight of 588.97 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde.
Molecular Properties
| Compound Name | 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde |
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| PubChem CID | 90176646 |
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| Molecular Formula | C28H24ClF3N4O5 |
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| Molecular Weight | 588.97 g/mol |
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| Exact Mass | 588.14 |
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| IUPAC Name | 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde |
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| SMILES | O=CC(Oc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)N1CCN(Cc2cc3cc(Cl)ccc3o2)CC1 |
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| InChI | InChI=1S/C28H24ClF3N4O5/c29-19-1-8-26-18(13-19)14-23(40-26)16-34-9-11-35(12-10-34)27(17-37)41-22-5-2-20(3-6-22)33-21-4-7-25(36(38)39)24(15-21)28(30,31)32/h1-8,13-15,17,27,33H,9-12,16H2 |
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| InChIKey | RIAKFLKHYVEKDV-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 101.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.97 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde?
The IUPAC name of 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde (CID 90176646) is 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde is O=CC(Oc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1)N1CCN(Cc2cc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde?
The InChIKey is RIAKFLKHYVEKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O5/c29-19-1-8-26-18(13-19)14-23(40-26)16-34-9-11-35(12-10-34)27(17-37)41-22-5-2-20(3-6-22)33-21-4-7-25(36(38)39)24(15-21)28(30,31)32/h1-8,13-15,17,27,33H,9-12,16H2.
What are the key properties of 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde?
2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde has a molecular weight of 588.97 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]acetaldehyde is sourced from PubChem (CID 90176646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).