2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine

C33H50FNO2 — CID 70366541

IUPAC2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCCC1COC(c2ccc(-c3ccccc3C(CCCCCC)C(F)CC)nc2)OC1
InChIInChI=1S/C33H50FNO2/c1-4-7-9-11-12-13-17-26-24-36-33(37-25-26)27-21-22-32(35-23-27)30-20-16-15-18-28(30)29(31(34)6-3)19-14-10-8-5-2/h15-16,18,20-23,26,29,31,33H,4-14,17,19,24-25H2,1-3H3
InChIKeyQEMULWLYEQTVIM-UHFFFAOYSA-N
MW511.77 g/mol
LogP9.96
Rot. Bonds17

About 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine

2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine (PubChem CID 70366541) has the molecular formula C33H50FNO2 and a molecular weight of 511.77 g/mol. Its IUPAC name is 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine.

Molecular Properties

Compound Name2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine
PubChem CID70366541
Molecular FormulaC33H50FNO2
Molecular Weight511.77 g/mol
Exact Mass511.38
IUPAC Name2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine
SMILESCCCCCCCCC1COC(c2ccc(-c3ccccc3C(CCCCCC)C(F)CC)nc2)OC1
InChIInChI=1S/C33H50FNO2/c1-4-7-9-11-12-13-17-26-24-36-33(37-25-26)27-21-22-32(35-23-27)30-20-16-15-18-28(30)29(31(34)6-3)19-14-10-8-5-2/h15-16,18,20-23,26,29,31,33H,4-14,17,19,24-25H2,1-3H3
InChIKeyQEMULWLYEQTVIM-UHFFFAOYSA-N
XLogP9.96
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.77
LogP ≤ 59.96
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-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-(4-decyl-3-fluorophenyl)-5-(5-octyl-1,3-dioxan-2-yl)pyridine
CID 19821390
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-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
The IUPAC name of 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine (CID 70366541) is 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine.
What is the SMILES notation for 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
The canonical SMILES for 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine is CCCCCCCCC1COC(c2ccc(-c3ccccc3C(CCCCCC)C(F)CC)nc2)OC1.
What is the InChIKey of 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
The InChIKey is QEMULWLYEQTVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50FNO2/c1-4-7-9-11-12-13-17-26-24-36-33(37-25-26)27-21-22-32(35-23-27)30-20-16-15-18-28(30)29(31(34)6-3)19-14-10-8-5-2/h15-16,18,20-23,26,29,31,33H,4-14,17,19,24-25H2,1-3H3.
What are the key properties of 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine?
2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine has a molecular weight of 511.77 g/mol, XLogP of 9.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorodecan-4-yl)phenyl]-5-(5-octyl-1,3-dioxan-2-yl)pyridine is sourced from PubChem (CID 70366541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).