About 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383474) has the molecular formula C37H32F5NO
and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
Molecular Properties
| Compound Name | 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine |
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| PubChem CID | 58383474 |
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| Molecular Formula | C37H32F5NO |
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| Molecular Weight | 601.66 g/mol |
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| Exact Mass | 601.24 |
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| IUPAC Name | 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine |
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| SMILES | CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(CC)c(F)c5)cc4)c(F)c3)c(F)c2)nc1 |
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| InChI | InChI=1S/C37H32F5NO/c1-3-5-6-7-24-8-19-36(43-23-24)28-13-18-32(35(40)21-28)27-12-17-31(34(39)20-27)26-9-14-29(15-10-26)37(41,42)44-30-16-11-25(4-2)33(38)22-30/h8-23H,3-7H2,1-2H3 |
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| InChIKey | ZIKILVOLJPDOEI-UHFFFAOYSA-N |
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| XLogP | 10.92 |
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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 | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.66 |
| LogP ≤ 5 | 10.92 |
| 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-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383474) is 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(CC)c(F)c5)cc4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
The InChIKey is ZIKILVOLJPDOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F5NO/c1-3-5-6-7-24-8-19-36(43-23-24)28-13-18-32(35(40)21-28)27-12-17-31(34(39)20-27)26-9-14-29(15-10-26)37(41,42)44-30-16-11-25(4-2)33(38)22-30/h8-23H,3-7H2,1-2H3.
What are the key properties of 2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?
2-[4-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 601.66 g/mol, XLogP of 10.92, 11 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-ethyl-3-fluorophenoxy)-difluoromethyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).