About 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383549) has the molecular formula C35H25ClF7NO
and a molecular weight of 644.03 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
Molecular Properties
| Compound Name | 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine |
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| PubChem CID | 58383549 |
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| Molecular Formula | C35H25ClF7NO |
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| Molecular Weight | 644.03 g/mol |
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| Exact Mass | 643.15 |
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| IUPAC Name | 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine |
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| SMILES | CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1 |
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| InChI | InChI=1S/C35H25ClF7NO/c1-2-3-4-5-20-6-13-33(44-19-20)22-7-10-26(28(37)15-22)23-16-31(40)34(32(41)17-23)35(42,43)45-24-9-11-25(29(38)18-24)21-8-12-27(36)30(39)14-21/h6-19H,2-5H2,1H3 |
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| InChIKey | FGIQOLXIJLTTGC-UHFFFAOYSA-N |
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| XLogP | 11.29 |
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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 | 10 |
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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 | 644.03 |
| LogP ≤ 5 | 11.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383549) is 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is FGIQOLXIJLTTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClF7NO/c1-2-3-4-5-20-6-13-33(44-19-20)22-7-10-26(28(37)15-22)23-16-31(40)34(32(41)17-23)35(42,43)45-24-9-11-25(29(38)18-24)21-8-12-27(36)30(39)14-21/h6-19H,2-5H2,1H3.
What are the key properties of 2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[4-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 644.03 g/mol, XLogP of 11.29, 10 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-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).