2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine

C57H70F2N2O — CID 158808358

IUPAC2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cn3)cc2)c(F)c1.CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3F)cc2)nc1
InChIInChI=1S/C29H36FNO.C28H34FN/c1-3-5-7-8-10-20-32-26-17-18-27(28(30)21-26)24-13-15-25(16-14-24)29-19-12-23(22-31-29)11-9-6-4-2;1-3-5-7-9-11-23-13-19-28(30-21-23)25-16-14-24(15-17-25)26-18-12-22(20-27(26)29)10-8-6-4-2/h12-19,21-22H,3-11,20H2,1-2H3;12-21H,3-11H2,1-2H3
InChIKeyIUJDJGUQGNCRJB-UHFFFAOYSA-N
MW837.20 g/mol
LogP17.05
Rot. Bonds24

About 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine

2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine (PubChem CID 158808358) has the molecular formula C57H70F2N2O and a molecular weight of 837.20 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
PubChem CID158808358
Molecular FormulaC57H70F2N2O
Molecular Weight837.20 g/mol
Exact Mass836.55
IUPAC Name2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cn3)cc2)c(F)c1.CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3F)cc2)nc1
InChIInChI=1S/C29H36FNO.C28H34FN/c1-3-5-7-8-10-20-32-26-17-18-27(28(30)21-26)24-13-15-25(16-14-24)29-19-12-23(22-31-29)11-9-6-4-2;1-3-5-7-9-11-23-13-19-28(30-21-23)25-16-14-24(15-17-25)26-18-12-22(20-27(26)29)10-8-6-4-2/h12-19,21-22H,3-11,20H2,1-2H3;12-21H,3-11H2,1-2H3
InChIKeyIUJDJGUQGNCRJB-UHFFFAOYSA-N
XLogP17.05
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.20
LogP ≤ 517.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-propylpyridine
CID 19859168
2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-heptylpyridine
CID 19859898
2-(2-fluoro-4-hexoxyphenyl)-5-hexylpyridine
CID 19101204
2-[4-(2-fluoro-4-propylphenyl)phenyl]-5-pentylpyridine
CID 19859704
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
2-(2-fluoro-4-hexoxyphenyl)-5-propylpyridine
CID 19101298
2-(2-fluoro-4-octoxyphenyl)-5-propylpyridine
CID 19101199
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-(4-butoxy-2-fluorophenyl)-5-butylpyridine
CID 19101153

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine?
The IUPAC name of 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine (CID 158808358) is 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine.
What is the SMILES notation for 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine?
The canonical SMILES for 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine is CCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cn3)cc2)c(F)c1.CCCCCCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3F)cc2)nc1.
What is the InChIKey of 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine?
The InChIKey is IUJDJGUQGNCRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FNO.C28H34FN/c1-3-5-7-8-10-20-32-26-17-18-27(28(30)21-26)24-13-15-25(16-14-24)29-19-12-23(22-31-29)11-9-6-4-2;1-3-5-7-9-11-23-13-19-28(30-21-23)25-16-14-24(15-17-25)26-18-12-22(20-27(26)29)10-8-6-4-2/h12-19,21-22H,3-11,20H2,1-2H3;12-21H,3-11H2,1-2H3.
What are the key properties of 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine?
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine has a molecular weight of 837.20 g/mol, XLogP of 17.05, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine is sourced from PubChem (CID 158808358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).