About 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol
1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol (PubChem CID 102229133) has the molecular formula C44H41FO2
and a molecular weight of 620.81 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol.
Molecular Properties
| Compound Name | 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol |
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| PubChem CID | 102229133 |
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| Molecular Formula | C44H41FO2 |
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| Molecular Weight | 620.81 g/mol |
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| Exact Mass | 620.31 |
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| IUPAC Name | 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol |
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| SMILES | OC(C#Cc1ccc(C#CC(O)(CCc2ccccc2)CCc2ccccc2)c(F)c1)(CCc1ccccc1)CCc1ccccc1 |
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| InChI | InChI=1S/C44H41FO2/c45-42-35-40(27-33-43(46,29-23-36-13-5-1-6-14-36)30-24-37-15-7-2-8-16-37)21-22-41(42)28-34-44(47,31-25-38-17-9-3-10-18-38)32-26-39-19-11-4-12-20-39/h1-22,35,46-47H,23-26,29-32H2 |
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| InChIKey | RMPUNAYBHGUKJC-UHFFFAOYSA-N |
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| XLogP | 8.52 |
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| TPSA | 40.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.81 |
| LogP ≤ 5 | 8.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol?
The IUPAC name of 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol (CID 102229133) is 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol.
What is the SMILES notation for 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol?
The canonical SMILES for 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol is OC(C#Cc1ccc(C#CC(O)(CCc2ccccc2)CCc2ccccc2)c(F)c1)(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol?
The InChIKey is RMPUNAYBHGUKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41FO2/c45-42-35-40(27-33-43(46,29-23-36-13-5-1-6-14-36)30-24-37-15-7-2-8-16-37)21-22-41(42)28-34-44(47,31-25-38-17-9-3-10-18-38)32-26-39-19-11-4-12-20-39/h1-22,35,46-47H,23-26,29-32H2.
What are the key properties of 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol?
1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol has a molecular weight of 620.81 g/mol, XLogP of 8.52, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-hydroxy-5-phenyl-3-(2-phenylethyl)pent-1-ynyl]phenyl]-5-phenyl-3-(2-phenylethyl)pent-1-yn-3-ol is sourced from PubChem (CID 102229133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).