About 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride
4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride (PubChem CID 155567147) has the molecular formula C33H42Cl2N2O2
and a molecular weight of 569.62 g/mol. Its IUPAC name is 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride.
Molecular Properties
| Compound Name | 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride |
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| PubChem CID | 155567147 |
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| Molecular Formula | C33H42Cl2N2O2 |
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| Molecular Weight | 569.62 g/mol |
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| Exact Mass | 568.26 |
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| IUPAC Name | 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride |
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| SMILES | Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1 |
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| InChI | InChI=1S/C33H40N2O2.2ClH/c36-25-7-12-32(26-8-3-1-4-9-26)33(28-15-19-31(37)20-16-28)27-13-17-30(18-14-27)35-23-21-34(22-24-35)29-10-5-2-6-11-29;;/h1,3-4,8-9,13-20,29,36-37H,2,5-7,10-12,21-25H2;2*1H/b33-32+;; |
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| InChIKey | XAPXVYSMBUGLID-BZAYTVMESA-N |
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| XLogP | 7.42 |
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| TPSA | 46.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 569.62 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride (CID 155567147) is 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride is Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCN(C3CCCCC3)CC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
The InChIKey is XAPXVYSMBUGLID-BZAYTVMESA-N. The full InChI is InChI=1S/C33H40N2O2.2ClH/c36-25-7-12-32(26-8-3-1-4-9-26)33(28-15-19-31(37)20-16-28)27-13-17-30(18-14-27)35-23-21-34(22-24-35)29-10-5-2-6-11-29;;/h1,3-4,8-9,13-20,29,36-37H,2,5-7,10-12,21-25H2;2*1H/b33-32+;;.
What are the key properties of 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride?
4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride has a molecular weight of 569.62 g/mol, XLogP of 7.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 155567147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).