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

C27H40FNO — CID 19387529

IUPAC3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine
SMILESCCCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cc2F)cc1
InChIInChI=1S/C27H40FNO/c1-3-5-7-9-11-13-15-23-21-26(28)27(29-22-23)24-16-18-25(19-17-24)30-20-14-12-10-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3
InChIKeyCINVWNJOLDUTOG-UHFFFAOYSA-N
MW413.62 g/mol
LogP8.53
Rot. Bonds16

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

3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine (PubChem CID 19387529) has the molecular formula C27H40FNO and a molecular weight of 413.62 g/mol. Its IUPAC name is 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine.

Molecular Properties

Compound Name3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine
PubChem CID19387529
Molecular FormulaC27H40FNO
Molecular Weight413.62 g/mol
Exact Mass413.31
IUPAC Name3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine
SMILESCCCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cc2F)cc1
InChIInChI=1S/C27H40FNO/c1-3-5-7-9-11-13-15-23-21-26(28)27(29-22-23)24-16-18-25(19-17-24)30-20-14-12-10-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3
InChIKeyCINVWNJOLDUTOG-UHFFFAOYSA-N
XLogP8.53
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.62
LogP ≤ 58.53
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

5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
2-[2,3-difluoro-4-(4-pentoxyphenyl)phenyl]-5-heptylpyrimidine
CID 19771458
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine?
The IUPAC name of 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine (CID 19387529) is 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine.
What is the SMILES notation for 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine?
The canonical SMILES for 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine is CCCCCCCCOc1ccc(-c2ncc(CCCCCCCC)cc2F)cc1.
What is the InChIKey of 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine?
The InChIKey is CINVWNJOLDUTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FNO/c1-3-5-7-9-11-13-15-23-21-26(28)27(29-22-23)24-16-18-25(19-17-24)30-20-14-12-10-8-6-4-2/h16-19,21-22H,3-15,20H2,1-2H3.
What are the key properties of 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine?
3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine has a molecular weight of 413.62 g/mol, XLogP of 8.53, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4-octoxyphenyl)-5-octylpyridine is sourced from PubChem (CID 19387529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).