5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine

C37H58FNO3 — CID 19821332

IUPAC5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
SMILESCCCCCCCCCCCCC1COC(CCc2ccc(-c3ccc(OCCCCCCCC)c(F)c3)nc2)OC1
InChIInChI=1S/C37H58FNO3/c1-3-5-7-9-11-12-13-14-15-17-19-32-29-41-37(42-30-32)25-21-31-20-23-35(39-28-31)33-22-24-36(34(38)27-33)40-26-18-16-10-8-6-4-2/h20,22-24,27-28,32,37H,3-19,21,25-26,29-30H2,1-2H3
InChIKeyVKAYYKUDPYCION-UHFFFAOYSA-N
MW583.87 g/mol
LogP10.86
Rot. Bonds23

About 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine

5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine (PubChem CID 19821332) has the molecular formula C37H58FNO3 and a molecular weight of 583.87 g/mol. Its IUPAC name is 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine.

Molecular Properties

Compound Name5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
PubChem CID19821332
Molecular FormulaC37H58FNO3
Molecular Weight583.87 g/mol
Exact Mass583.44
IUPAC Name5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
SMILESCCCCCCCCCCCCC1COC(CCc2ccc(-c3ccc(OCCCCCCCC)c(F)c3)nc2)OC1
InChIInChI=1S/C37H58FNO3/c1-3-5-7-9-11-12-13-14-15-17-19-32-29-41-37(42-30-32)25-21-31-20-23-35(39-28-31)33-22-24-36(34(38)27-33)40-26-18-16-10-8-6-4-2/h20,22-24,27-28,32,37H,3-19,21,25-26,29-30H2,1-2H3
InChIKeyVKAYYKUDPYCION-UHFFFAOYSA-N
XLogP10.86
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.87
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
CID 19821352
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
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-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
2-(3-fluoro-4-octylphenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 19821346
2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 19821390
5-[2-(4-hexylcyclohexyl)ethyl]-2-(4-pentoxyphenyl)pyridine
CID 18609207
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
CID 160755905
2-butyl-5-(3-fluoro-4-heptoxyphenyl)pyrazine
CID 139625361

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine?
The IUPAC name of 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine (CID 19821332) is 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine.
What is the SMILES notation for 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine?
The canonical SMILES for 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine is CCCCCCCCCCCCC1COC(CCc2ccc(-c3ccc(OCCCCCCCC)c(F)c3)nc2)OC1.
What is the InChIKey of 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine?
The InChIKey is VKAYYKUDPYCION-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58FNO3/c1-3-5-7-9-11-12-13-14-15-17-19-32-29-41-37(42-30-32)25-21-31-20-23-35(39-28-31)33-22-24-36(34(38)27-33)40-26-18-16-10-8-6-4-2/h20,22-24,27-28,32,37H,3-19,21,25-26,29-30H2,1-2H3.
What are the key properties of 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine?
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine has a molecular weight of 583.87 g/mol, XLogP of 10.86, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine is sourced from PubChem (CID 19821332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).