About (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 9273218) has the molecular formula C24H23N3O4
and a molecular weight of 417.47 g/mol. Its IUPAC name is (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one |
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| PubChem CID | 9273218 |
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| Molecular Formula | C24H23N3O4 |
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| Molecular Weight | 417.47 g/mol |
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| Exact Mass | 417.17 |
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| IUPAC Name | (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one |
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| SMILES | COc1ccc2cc(/C=C/C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2c1 |
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| InChI | InChI=1S/C24H23N3O4/c1-31-23-10-5-19-16-18(2-4-20(19)17-23)3-11-24(28)26-14-12-25(13-15-26)21-6-8-22(9-7-21)27(29)30/h2-11,16-17H,12-15H2,1H3/b11-3+ |
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| InChIKey | CTPPVGZTUOWHBX-QDEBKDIKSA-N |
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| XLogP | 4.12 |
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| TPSA | 75.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 417.47 |
| LogP ≤ 5 | 4.12 |
| 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 (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 9273218) is (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc2cc(/C=C/C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2c1.
What is the InChIKey of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CTPPVGZTUOWHBX-QDEBKDIKSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-31-23-10-5-19-16-18(2-4-20(19)17-23)3-11-24(28)26-14-12-25(13-15-26)21-6-8-22(9-7-21)27(29)30/h2-11,16-17H,12-15H2,1H3/b11-3+.
What are the key properties of (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 417.47 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9273218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).