2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane

C21H31FO4 — CID 22910587

IUPAC2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
SMILESCCCCCC1COC(CCC2COC(c3ccc(F)cc3)OC2)OC1
InChIInChI=1S/C21H31FO4/c1-2-3-4-5-16-12-23-20(24-13-16)11-6-17-14-25-21(26-15-17)18-7-9-19(22)10-8-18/h7-10,16-17,20-21H,2-6,11-15H2,1H3
InChIKeyVNLBQKAVGZMHAJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.84
Rot. Bonds8

About 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane

2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane (PubChem CID 22910587) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
PubChem CID22910587
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
SMILESCCCCCC1COC(CCC2COC(c3ccc(F)cc3)OC2)OC1
InChIInChI=1S/C21H31FO4/c1-2-3-4-5-16-12-23-20(24-13-16)11-6-17-14-25-21(26-15-17)18-7-9-19(22)10-8-18/h7-10,16-17,20-21H,2-6,11-15H2,1H3
InChIKeyVNLBQKAVGZMHAJ-UHFFFAOYSA-N
XLogP4.84
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.84
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-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
5-[(E)-but-1-enyl]-2-[2-[2-(4-fluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910675
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane (CID 22910587) is 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane is CCCCCC1COC(CCC2COC(c3ccc(F)cc3)OC2)OC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The InChIKey is VNLBQKAVGZMHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO4/c1-2-3-4-5-16-12-23-20(24-13-16)11-6-17-14-25-21(26-15-17)18-7-9-19(22)10-8-18/h7-10,16-17,20-21H,2-6,11-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane has a molecular weight of 366.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 22910587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).