2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine

C33H44FNO — CID 19859795

IUPAC2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3F)nc2)cc1
InChIInChI=1S/C33H44FNO/c1-3-5-7-9-11-13-15-27-16-22-31(32(34)25-27)33-23-19-29(26-35-33)28-17-20-30(21-18-28)36-24-14-12-10-8-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyPCEBXLQGLSUNOO-UHFFFAOYSA-N
MW489.72 g/mol
LogP10.20
Rot. Bonds17

About 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine

2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine (PubChem CID 19859795) has the molecular formula C33H44FNO and a molecular weight of 489.72 g/mol. Its IUPAC name is 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
PubChem CID19859795
Molecular FormulaC33H44FNO
Molecular Weight489.72 g/mol
Exact Mass489.34
IUPAC Name2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3F)nc2)cc1
InChIInChI=1S/C33H44FNO/c1-3-5-7-9-11-13-15-27-16-22-31(32(34)25-27)33-23-19-29(26-35-33)28-17-20-30(21-18-28)36-24-14-12-10-8-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3
InChIKeyPCEBXLQGLSUNOO-UHFFFAOYSA-N
XLogP10.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 510.20
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-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
2-(2-fluoro-4-octylphenyl)-5-(4-hexylphenyl)pyridine
CID 19859819
2-(2-fluoro-4-heptylphenyl)-5-(4-octylphenyl)pyridine
CID 19859811
2-(2-fluoro-4-heptylphenyl)-5-(4-propylphenyl)pyridine
CID 19858622
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
5-(4-heptoxyphenyl)-2-(4-heptylphenyl)pyridine
CID 139601500
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
2-(4-butoxy-2-fluorophenyl)-5-butylpyridine
CID 19101153

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine?
The IUPAC name of 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine (CID 19859795) is 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine.
What is the SMILES notation for 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine?
The canonical SMILES for 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine is CCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCCCC)cc3F)nc2)cc1.
What is the InChIKey of 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine?
The InChIKey is PCEBXLQGLSUNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44FNO/c1-3-5-7-9-11-13-15-27-16-22-31(32(34)25-27)33-23-19-29(26-35-33)28-17-20-30(21-18-28)36-24-14-12-10-8-6-4-2/h16-23,25-26H,3-15,24H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine?
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine has a molecular weight of 489.72 g/mol, XLogP of 10.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine is sourced from PubChem (CID 19859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).