2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine

C37H60FNO — CID 21286212

IUPAC2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCCCCC)cn2)cc1F
InChIInChI=1S/C37H60FNO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-40-37-29-27-34(31-35(37)38)36-28-26-33(32-39-36)25-23-21-10-8-6-4-2/h26-29,31-32H,3-25,30H2,1-2H3
InChIKeyQOLQWWIQUBTQNQ-UHFFFAOYSA-N
MW553.89 g/mol
LogP12.43
Rot. Bonds26

About 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine

2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine (PubChem CID 21286212) has the molecular formula C37H60FNO and a molecular weight of 553.89 g/mol. Its IUPAC name is 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine.

Molecular Properties

Compound Name2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
PubChem CID21286212
Molecular FormulaC37H60FNO
Molecular Weight553.89 g/mol
Exact Mass553.47
IUPAC Name2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCCCCC)cn2)cc1F
InChIInChI=1S/C37H60FNO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-40-37-29-27-34(31-35(37)38)36-28-26-33(32-39-36)25-23-21-10-8-6-4-2/h26-29,31-32H,3-25,30H2,1-2H3
InChIKeyQOLQWWIQUBTQNQ-UHFFFAOYSA-N
XLogP12.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.89
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
5-butyl-2-(3-fluoro-4-pentoxyphenyl)pyridine
CID 21286166
5-ethyl-2-(3-fluoro-4-octadecoxyphenyl)pyridine
CID 21286193
2-(3-fluoro-4-methoxyphenyl)-5-octylpyridine
CID 19850593
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-(3-chloro-4-pentoxyphenyl)-5-pentylpyridine
CID 21286197
2-decyl-5-(3-fluoro-4-hexoxyphenyl)pyrazine
CID 139625367
2-(3-fluoro-4-heptoxyphenyl)-5-pentylpyrazine
CID 139625420
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332
5-(5-fluorohexyl)-2-(3-fluoro-4-nonoxyphenyl)pyrimidine
CID 21197044
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine?
The IUPAC name of 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine (CID 21286212) is 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine.
What is the SMILES notation for 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine?
The canonical SMILES for 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine is CCCCCCCCCCCCCCCCCCOc1ccc(-c2ccc(CCCCCCCC)cn2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine?
The InChIKey is QOLQWWIQUBTQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60FNO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-40-37-29-27-34(31-35(37)38)36-28-26-33(32-39-36)25-23-21-10-8-6-4-2/h26-29,31-32H,3-25,30H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine?
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine has a molecular weight of 553.89 g/mol, XLogP of 12.43, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine is sourced from PubChem (CID 21286212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).