About 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383458) has the molecular formula C37H30F7NO2
and a molecular weight of 653.64 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
Molecular Properties
| Compound Name | 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine |
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| PubChem CID | 58383458 |
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| Molecular Formula | C37H30F7NO2 |
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| Molecular Weight | 653.64 g/mol |
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| Exact Mass | 653.22 |
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| IUPAC Name | 2-[4-[4-[[4-(4-ethoxy-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(OCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1 |
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| InChI | InChI=1S/C37H30F7NO2/c1-3-5-6-7-22-8-14-34(45-21-22)24-9-12-28(29(38)17-24)25-18-32(41)36(33(42)19-25)37(43,44)47-26-11-13-27(30(39)20-26)23-10-15-35(46-4-2)31(40)16-23/h8-21H,3-7H2,1-2H3 |
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| InChIKey | YDAQUUZABIUFLL-UHFFFAOYSA-N |
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| XLogP | 11.04 |
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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 | 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 | 653.64 |
| LogP ≤ 5 | 11.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383458) is 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(OCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is YDAQUUZABIUFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F7NO2/c1-3-5-6-7-22-8-14-34(45-21-22)24-9-12-28(29(38)17-24)25-18-32(41)36(33(42)19-25)37(43,44)47-26-11-13-27(30(39)20-26)23-10-15-35(46-4-2)31(40)16-23/h8-21H,3-7H2,1-2H3.
What are the key properties of 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 653.64 g/mol, XLogP of 11.04, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(4-ethoxy-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).