5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine

C30H38FN — CID 19859739

IUPAC5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)cn1
InChIInChI=1S/C30H38FN/c1-3-5-7-8-9-11-13-28-20-18-27(23-32-28)26-19-21-29(30(31)22-26)25-16-14-24(15-17-25)12-10-6-4-2/h14-23H,3-13H2,1-2H3
InChIKeyXJWJGAMBMHMBHG-UHFFFAOYSA-N
MW431.64 g/mol
LogP9.19
Rot. Bonds13

About 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine

5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine (PubChem CID 19859739) has the molecular formula C30H38FN and a molecular weight of 431.64 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine
PubChem CID19859739
Molecular FormulaC30H38FN
Molecular Weight431.64 g/mol
Exact Mass431.30
IUPAC Name5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine
SMILESCCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)cn1
InChIInChI=1S/C30H38FN/c1-3-5-7-8-9-11-13-28-20-18-27(23-32-28)26-19-21-29(30(31)22-26)25-16-14-24(15-17-25)12-10-6-4-2/h14-23H,3-13H2,1-2H3
InChIKeyXJWJGAMBMHMBHG-UHFFFAOYSA-N
XLogP9.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.64
LogP ≤ 59.19
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

5-[3-fluoro-4-(4-heptylphenyl)phenyl]-2-octylpyridine
CID 19859567
2-butyl-5-[3-fluoro-4-(4-heptylphenyl)phenyl]pyridine
CID 19859850
5-[4-(4-butyl-2-fluorophenyl)phenyl]-2-heptylpyridine
CID 19859113
2-hexyl-5-(4-pentylphenyl)pyridine
CID 86160726
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
2-[3-fluoro-4-(4-heptylphenyl)phenyl]-5-pentylpyrimidine
CID 21270878
2-[3-fluoro-4-(4-pentylphenyl)phenyl]-5-hexylpyrimidine
CID 21271029
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566
2,4-difluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]benzene
CID 165362771
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
1,4-bis(4-butylphenyl)-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;4-(4-butylphenyl)-2-fluoro-1-(4-pentylphenyl)benzene;1-(4-ethylphenyl)-2-fluoro-4-(4-pentylphenyl)benzene;2-fluoro-1,4-bis(4-pentylphenyl)benzene;2-fluoro-4-(4-pentylphenyl)-1-(4-propylphenyl)benzene
CID 167612803
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine?
The IUPAC name of 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine (CID 19859739) is 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine.
What is the SMILES notation for 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine?
The canonical SMILES for 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine is CCCCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)cn1.
What is the InChIKey of 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine?
The InChIKey is XJWJGAMBMHMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN/c1-3-5-7-8-9-11-13-28-20-18-27(23-32-28)26-19-21-29(30(31)22-26)25-16-14-24(15-17-25)12-10-6-4-2/h14-23H,3-13H2,1-2H3.
What are the key properties of 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine?
5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine has a molecular weight of 431.64 g/mol, XLogP of 9.19, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-octylpyridine is sourced from PubChem (CID 19859739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).