About 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138614495) has the molecular formula C34H43NO3
and a molecular weight of 513.72 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
Molecular Properties
| Compound Name | 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol |
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| PubChem CID | 138614495 |
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| Molecular Formula | C34H43NO3 |
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| Molecular Weight | 513.72 g/mol |
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| Exact Mass | 513.32 |
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| IUPAC Name | 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol |
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| SMILES | CCCC1(CC)CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1 |
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| InChI | InChI=1S/C34H43NO3/c1-3-20-34(4-2)21-22-35(26-34)23-25-38-31-18-14-29(15-19-31)33(28-12-16-30(37)17-13-28)32(11-8-24-36)27-9-6-5-7-10-27/h5-7,9-10,12-19,36-37H,3-4,8,11,20-26H2,1-2H3/b33-32- |
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| InChIKey | XBLFLJLBJHEGAL-KARKAFJISA-N |
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| XLogP | 7.40 |
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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 | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.72 |
| LogP ≤ 5 | 7.40 |
| 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)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138614495) is 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is CCCC1(CC)CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.
What is the InChIKey of 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is XBLFLJLBJHEGAL-KARKAFJISA-N. The full InChI is InChI=1S/C34H43NO3/c1-3-20-34(4-2)21-22-35(26-34)23-25-38-31-18-14-29(15-19-31)33(28-12-16-30(37)17-13-28)32(11-8-24-36)27-9-6-5-7-10-27/h5-7,9-10,12-19,36-37H,3-4,8,11,20-26H2,1-2H3/b33-32-.
What are the key properties of 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 513.72 g/mol, XLogP of 7.40, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(3-ethyl-3-propylpyrrolidin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138614495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).