5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine

C28H34FN — CID 19859113

IUPAC5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCC)cc3F)cc2)cn1
InChIInChI=1S/C28H34FN/c1-3-5-7-8-9-11-26-18-17-25(21-30-26)23-13-15-24(16-14-23)27-19-12-22(10-6-4-2)20-28(27)29/h12-21H,3-11H2,1-2H3
InChIKeyCOJQLDCDHXEJST-UHFFFAOYSA-N
MW403.59 g/mol
LogP8.41
Rot. Bonds11

About 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine

5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine (PubChem CID 19859113) has the molecular formula C28H34FN and a molecular weight of 403.59 g/mol. Its IUPAC name is 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine.

Molecular Properties

Compound Name5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
PubChem CID19859113
Molecular FormulaC28H34FN
Molecular Weight403.59 g/mol
Exact Mass403.27
IUPAC Name5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
SMILESCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCC)cc3F)cc2)cn1
InChIInChI=1S/C28H34FN/c1-3-5-7-8-9-11-26-18-17-25(21-30-26)23-13-15-24(16-14-23)27-19-12-22(10-6-4-2)20-28(27)29/h12-21H,3-11H2,1-2H3
InChIKeyCOJQLDCDHXEJST-UHFFFAOYSA-N
XLogP8.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-[3-fluoro-4-(4-heptylphenyl)phenyl]pyridine
CID 19859850
5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine
CID 19859739
5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
CID 19859567
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-fluoropyridine
CID 19765754
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-[4-(4-butyl-2-fluorophenyl)phenyl]-5-heptylpyrimidine
CID 21270877
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811
2-fluoro-5-(2-fluoro-4-heptylphenyl)pyridine
CID 19765344
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine?
The IUPAC name of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine (CID 19859113) is 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine.
What is the SMILES notation for 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine?
The canonical SMILES for 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine is CCCCCCCc1ccc(-c2ccc(-c3ccc(CCCC)cc3F)cc2)cn1.
What is the InChIKey of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine?
The InChIKey is COJQLDCDHXEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN/c1-3-5-7-8-9-11-26-18-17-25(21-30-26)23-13-15-24(16-14-23)27-19-12-22(10-6-4-2)20-28(27)29/h12-21H,3-11H2,1-2H3.
What are the key properties of 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine?
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine has a molecular weight of 403.59 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine is sourced from PubChem (CID 19859113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).