About 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride
4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride (PubChem CID 162648775) has the molecular formula C30H37Cl2NO3
and a molecular weight of 530.54 g/mol. Its IUPAC name is 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride.
Molecular Properties
| Compound Name | 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride |
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| PubChem CID | 162648775 |
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| Molecular Formula | C30H37Cl2NO3 |
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| Molecular Weight | 530.54 g/mol |
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| Exact Mass | 529.22 |
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| IUPAC Name | 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride |
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| SMILES | CN1CCC[C@@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl |
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| InChI | InChI=1S/C30H35NO3.2ClH/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;;/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;2*1H/b30-29-;;/t26-;;/m1../s1 |
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| InChIKey | WQNUOFXJYWSHQF-PIBZGNNCSA-N |
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| XLogP | 6.83 |
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| TPSA | 52.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 530.54 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The IUPAC name of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride (CID 162648775) is 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride is CN1CCC[C@@H]1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl.Cl.
What is the InChIKey of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
The InChIKey is WQNUOFXJYWSHQF-PIBZGNNCSA-N. The full InChI is InChI=1S/C30H35NO3.2ClH/c1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;;/h2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;2*1H/b30-29-;;/t26-;;/m1../s1.
What are the key properties of 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride?
4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride has a molecular weight of 530.54 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-5-hydroxy-1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;dihydrochloride is sourced from PubChem (CID 162648775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).