About 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine
2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383319) has the molecular formula C39H34F5NO
and a molecular weight of 627.70 g/mol. Its IUPAC name is 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine.
Molecular Properties
| Compound Name | 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine |
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| PubChem CID | 58383319 |
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| Molecular Formula | C39H34F5NO |
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| Molecular Weight | 627.70 g/mol |
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| Exact Mass | 627.26 |
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| IUPAC Name | 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine |
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| SMILES | C=CCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)c4ccc(-c5ccc(CCCCC)cn5)cc4F)cc3F)cc2F)cc1 |
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| InChI | InChI=1S/C39H34F5NO/c1-3-5-7-9-27-12-21-38(45-25-27)30-16-20-34(37(42)23-30)39(43,44)46-31-17-19-33(36(41)24-31)29-15-18-32(35(40)22-29)28-13-10-26(11-14-28)8-6-4-2/h4,10-25H,2-3,5-9H2,1H3 |
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| InChIKey | VUWYSDWYTCAITJ-UHFFFAOYSA-N |
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| XLogP | 11.48 |
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| TPSA | 22.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.70 |
| LogP ≤ 5 | 11.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383319) is 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine is C=CCCc1ccc(-c2ccc(-c3ccc(OC(F)(F)c4ccc(-c5ccc(CCCCC)cn5)cc4F)cc3F)cc2F)cc1.
What is the InChIKey of 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is VUWYSDWYTCAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F5NO/c1-3-5-7-9-27-12-21-38(45-25-27)30-16-20-34(37(42)23-30)39(43,44)46-31-17-19-33(36(41)24-31)29-15-18-32(35(40)22-29)28-13-10-26(11-14-28)8-6-4-2/h4,10-25H,2-3,5-9H2,1H3.
What are the key properties of 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 627.70 g/mol, XLogP of 11.48, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-(4-but-3-enylphenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).