About 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 3839814) has the molecular formula C18H19N3O4
and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 3839814 |
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| Molecular Formula | C18H19N3O4 |
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| Molecular Weight | 341.37 g/mol |
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| Exact Mass | 341.14 |
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| IUPAC Name | 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one |
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| SMILES | Cc1ccc(C=CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1 |
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| InChI | InChI=1S/C18H19N3O4/c1-14-2-7-17(25-14)8-9-18(22)20-12-10-19(11-13-20)15-3-5-16(6-4-15)21(23)24/h2-9H,10-13H2,1H3 |
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| InChIKey | BEHMDTLLLHXZSR-UHFFFAOYSA-N |
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| XLogP | 2.86 |
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| TPSA | 79.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 25 |
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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 | 341.37 |
| LogP ≤ 5 | 2.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 3839814) is 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(C=CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BEHMDTLLLHXZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-14-2-7-17(25-14)8-9-18(22)20-12-10-19(11-13-20)15-3-5-16(6-4-15)21(23)24/h2-9H,10-13H2,1H3.
What are the key properties of 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 341.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3839814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).