About (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride
(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride (PubChem CID 155513082) has the molecular formula C28H33Cl2N3O3
and a molecular weight of 530.50 g/mol. Its IUPAC name is (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride.
Molecular Properties
| Compound Name | (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride |
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| PubChem CID | 155513082 |
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| Molecular Formula | C28H33Cl2N3O3 |
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| Molecular Weight | 530.50 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride |
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| SMILES | CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl |
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| InChI | InChI=1S/C28H31N3O3.2ClH/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(16-12-24)31(33)34)27(8-5-21-32)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3;2*1H/b28-27+;; |
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| InChIKey | ZSLGUTVRFGPYFT-JZYARHMISA-N |
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| XLogP | 5.92 |
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| TPSA | 69.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.50 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?
The IUPAC name of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride (CID 155513082) is (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride.
What is the SMILES notation for (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?
The canonical SMILES for (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride is CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc([N+](=O)[O-])cc3)cc2)CC1.Cl.Cl.
What is the InChIKey of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?
The InChIKey is ZSLGUTVRFGPYFT-JZYARHMISA-N. The full InChI is InChI=1S/C28H31N3O3.2ClH/c1-29-17-19-30(20-18-29)25-13-9-23(10-14-25)28(24-11-15-26(16-12-24)31(33)34)27(8-5-21-32)22-6-3-2-4-7-22;;/h2-4,6-7,9-16,32H,5,8,17-21H2,1H3;2*1H/b28-27+;;.
What are the key properties of (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride?
(E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride has a molecular weight of 530.50 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(4-methylpiperazin-1-yl)phenyl]-5-(4-nitrophenyl)-4-phenylpent-4-en-1-ol;dihydrochloride is sourced from PubChem (CID 155513082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).