About (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol
(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol (PubChem CID 87972728) has the molecular formula C41H36F6O3
and a molecular weight of 690.72 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol.
Molecular Properties
| Compound Name | (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol |
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| PubChem CID | 87972728 |
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| Molecular Formula | C41H36F6O3 |
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| Molecular Weight | 690.72 g/mol |
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| Exact Mass | 690.26 |
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| IUPAC Name | (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol |
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| SMILES | C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)[C@@H](CO)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C41H36F6O3/c1-28(27-49-39(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34)38(30-15-7-3-8-16-30)37(26-48)50-29(2)31-23-35(40(42,43)44)25-36(24-31)41(45,46)47/h3-25,29,37-38,48H,1,26-27H2,2H3/t29-,37-,38?/m1/s1 |
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| InChIKey | GEVFWRUWJXZNPC-REYJOMFRSA-N |
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| XLogP | 10.51 |
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| TPSA | 38.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 690.72 |
| LogP ≤ 5 | 10.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol?
The IUPAC name of (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol (CID 87972728) is (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol.
What is the SMILES notation for (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol?
The canonical SMILES for (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol is C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)[C@@H](CO)O[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol?
The InChIKey is GEVFWRUWJXZNPC-REYJOMFRSA-N. The full InChI is InChI=1S/C41H36F6O3/c1-28(27-49-39(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34)38(30-15-7-3-8-16-30)37(26-48)50-29(2)31-23-35(40(42,43)44)25-36(24-31)41(45,46)47/h3-25,29,37-38,48H,1,26-27H2,2H3/t29-,37-,38?/m1/s1.
What are the key properties of (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol?
(2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol has a molecular weight of 690.72 g/mol, XLogP of 10.51, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyl-4-(trityloxymethyl)pent-4-en-1-ol is sourced from PubChem (CID 87972728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).