About 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine
2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine (PubChem CID 58383790) has the molecular formula C35H26ClF6NO
and a molecular weight of 626.04 g/mol. Its IUPAC name is 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine.
Molecular Properties
| Compound Name | 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine |
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| PubChem CID | 58383790 |
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| Molecular Formula | C35H26ClF6NO |
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| Molecular Weight | 626.04 g/mol |
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| Exact Mass | 625.16 |
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| IUPAC Name | 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine |
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| SMILES | CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)cc2)nc1 |
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| InChI | InChI=1S/C35H26ClF6NO/c1-2-3-4-5-21-6-15-33(43-20-21)23-9-7-22(8-10-23)24-11-13-27(29(37)16-24)25-17-31(39)34(32(40)18-25)35(41,42)44-26-12-14-28(36)30(38)19-26/h6-20H,2-5H2,1H3 |
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| InChIKey | KVHGMDUUPLDYOJ-UHFFFAOYSA-N |
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| XLogP | 11.15 |
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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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.04 |
| LogP ≤ 5 | 11.15 |
| 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-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine?
The IUPAC name of 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine (CID 58383790) is 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine.
What is the SMILES notation for 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine?
The canonical SMILES for 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(Cl)c(F)c5)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine?
The InChIKey is KVHGMDUUPLDYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClF6NO/c1-2-3-4-5-21-6-15-33(43-20-21)23-9-7-22(8-10-23)24-11-13-27(29(37)16-24)25-17-31(39)34(32(40)18-25)35(41,42)44-26-12-14-28(36)30(38)19-26/h6-20H,2-5H2,1H3.
What are the key properties of 2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine?
2-[4-[4-[4-[(4-chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine has a molecular weight of 626.04 g/mol, XLogP of 11.15, 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-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine is sourced from PubChem (CID 58383790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).