About 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine
5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine (PubChem CID 129036878) has the molecular formula C33H20F9NO2
and a molecular weight of 633.51 g/mol. Its IUPAC name is 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine.
Molecular Properties
| Compound Name | 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine |
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| PubChem CID | 129036878 |
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| Molecular Formula | C33H20F9NO2 |
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| Molecular Weight | 633.51 g/mol |
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| Exact Mass | 633.14 |
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| IUPAC Name | 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine |
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| SMILES | CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1 |
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| InChI | InChI=1S/C33H20F9NO2/c1-2-3-14-44-25-12-10-23(43-19-25)9-5-20-6-13-26(28(35)15-20)33(41,42)45-24-11-8-22(27(34)18-24)7-4-21-16-29(36)31(30(37)17-21)32(38,39)40/h6,8,10-13,15-19H,2-3,14H2,1H3 |
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| InChIKey | WQUGGYCKUHTUOL-UHFFFAOYSA-N |
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| XLogP | 8.76 |
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| TPSA | 31.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 633.51 |
| LogP ≤ 5 | 8.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine?
The IUPAC name of 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine (CID 129036878) is 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine.
What is the SMILES notation for 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine?
The canonical SMILES for 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine is CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine?
The InChIKey is WQUGGYCKUHTUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F9NO2/c1-2-3-14-44-25-12-10-23(43-19-25)9-5-20-6-13-26(28(35)15-20)33(41,42)45-24-11-8-22(27(34)18-24)7-4-21-16-29(36)31(30(37)17-21)32(38,39)40/h6,8,10-13,15-19H,2-3,14H2,1H3.
What are the key properties of 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine?
5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine has a molecular weight of 633.51 g/mol, XLogP of 8.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine is sourced from PubChem (CID 129036878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).