2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine

C31H40FNO — CID 18401271

IUPAC2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)c(F)n2)cc1
InChIInChI=1S/C31H40FNO/c1-3-5-7-9-10-12-24-34-28-20-18-27(19-21-28)30-23-22-29(31(32)33-30)26-16-14-25(15-17-26)13-11-8-6-4-2/h14-23H,3-13,24H2,1-2H3
InChIKeyVOBDITLHDLEDIA-UHFFFAOYSA-N
MW461.67 g/mol
LogP9.42
Rot. Bonds15

About 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine

2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine (PubChem CID 18401271) has the molecular formula C31H40FNO and a molecular weight of 461.67 g/mol. Its IUPAC name is 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine
PubChem CID18401271
Molecular FormulaC31H40FNO
Molecular Weight461.67 g/mol
Exact Mass461.31
IUPAC Name2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)c(F)n2)cc1
InChIInChI=1S/C31H40FNO/c1-3-5-7-9-10-12-24-34-28-20-18-27(19-21-28)30-23-22-29(31(32)33-30)26-16-14-25(15-17-26)13-11-8-6-4-2/h14-23H,3-13,24H2,1-2H3
InChIKeyVOBDITLHDLEDIA-UHFFFAOYSA-N
XLogP9.42
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine?
The IUPAC name of 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine (CID 18401271) is 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine.
What is the SMILES notation for 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine?
The canonical SMILES for 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)c(F)n2)cc1.
What is the InChIKey of 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine?
The InChIKey is VOBDITLHDLEDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FNO/c1-3-5-7-9-10-12-24-34-28-20-18-27(19-21-28)30-23-22-29(31(32)33-30)26-16-14-25(15-17-26)13-11-8-6-4-2/h14-23H,3-13,24H2,1-2H3.
What are the key properties of 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine?
2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine has a molecular weight of 461.67 g/mol, XLogP of 9.42, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-hexylphenyl)-6-(4-octoxyphenyl)pyridine is sourced from PubChem (CID 18401271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).