2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine

C33H50FNO2 — CID 19821390

IUPAC2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCCCCc1ccc(-c2ccc(C3OCC(CCCCCCCC)CO3)cn2)cc1F
InChIInChI=1S/C33H50FNO2/c1-3-5-7-9-11-12-14-16-18-28-19-20-29(23-31(28)34)32-22-21-30(24-35-32)33-36-25-27(26-37-33)17-15-13-10-8-6-4-2/h19-24,27,33H,3-18,25-26H2,1-2H3
InChIKeyNHLGWGCGODANNS-UHFFFAOYSA-N
MW511.77 g/mol
LogP9.98
Rot. Bonds18

About 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine

2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine (PubChem CID 19821390) has the molecular formula C33H50FNO2 and a molecular weight of 511.77 g/mol. Its IUPAC name is 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
PubChem CID19821390
Molecular FormulaC33H50FNO2
Molecular Weight511.77 g/mol
Exact Mass511.38
IUPAC Name2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCCCCc1ccc(-c2ccc(C3OCC(CCCCCCCC)CO3)cn2)cc1F
InChIInChI=1S/C33H50FNO2/c1-3-5-7-9-11-12-14-16-18-28-19-20-29(23-31(28)34)32-22-21-30(24-35-32)33-36-25-27(26-37-33)17-15-13-10-8-6-4-2/h19-24,27,33H,3-18,25-26H2,1-2H3
InChIKeyNHLGWGCGODANNS-UHFFFAOYSA-N
XLogP9.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 59.98
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-(3-fluoro-4-octylphenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 19821346
5-(5-butyl-1,3-dioxan-2-yl)-2-(4-chloro-3-fluorophenyl)pyridine
CID 19812592
2-(4-decoxyphenyl)-5-(5-nonyl-1,3-dioxan-2-yl)pyridine
CID 19821295
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
5-bromo-2-(3-fluoro-4-hexylphenyl)pyridine
CID 139662086
5-[2-(5-dodecyl-1,3-dioxan-2-yl)ethyl]-2-(3-fluoro-4-octoxyphenyl)pyridine
CID 19821332
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
3-[3-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]phenyl]-6-heptylpyridazine
CID 139778666
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119

Frequently Asked Questions

What is the IUPAC name of 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine (CID 19821390) is 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine is CCCCCCCCCCc1ccc(-c2ccc(C3OCC(CCCCCCCC)CO3)cn2)cc1F.
What is the InChIKey of 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is NHLGWGCGODANNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50FNO2/c1-3-5-7-9-11-12-14-16-18-28-19-20-29(23-31(28)34)32-22-21-30(24-35-32)33-36-25-27(26-37-33)17-15-13-10-8-6-4-2/h19-24,27,33H,3-18,25-26H2,1-2H3.
What are the key properties of 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 511.77 g/mol, XLogP of 9.98, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 19821390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).