2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane

C24H26F2O5 — CID 164856575

IUPAC2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane
SMILESC=CC(F)(F)COc1ccc(-c2cc(OCC3COCCO3)cc(C3COC3)c2)cc1
InChIInChI=1S/C24H26F2O5/c1-2-24(25,26)16-31-21-5-3-17(4-6-21)18-9-19(20-12-28-13-20)11-22(10-18)30-15-23-14-27-7-8-29-23/h2-6,9-11,20,23H,1,7-8,12-16H2
InChIKeyHZRHXLAZDDJVHY-UHFFFAOYSA-N
MW432.46 g/mol
LogP4.46
Rot. Bonds9

About 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane

2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane (PubChem CID 164856575) has the molecular formula C24H26F2O5 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane.

Molecular Properties

Compound Name2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane
PubChem CID164856575
Molecular FormulaC24H26F2O5
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane
SMILESC=CC(F)(F)COc1ccc(-c2cc(OCC3COCCO3)cc(C3COC3)c2)cc1
InChIInChI=1S/C24H26F2O5/c1-2-24(25,26)16-31-21-5-3-17(4-6-21)18-9-19(20-12-28-13-20)11-22(10-18)30-15-23-14-27-7-8-29-23/h2-6,9-11,20,23H,1,7-8,12-16H2
InChIKeyHZRHXLAZDDJVHY-UHFFFAOYSA-N
XLogP4.46
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane with MolForge

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Related Compounds

2-[[3-methoxy-4-methyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]phenoxy]methyl]-1,4-dioxane
CID 164856629
2-[(4-methoxyphenoxy)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 102286855
2-(1,4-dioxan-2-ylmethoxy)-4,5-dimethoxy-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine
CID 164856080
5-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166487006
(E)-1-(1,4-dioxan-2-ylmethoxy)-3-imino-3-[4-(2,2,2-trifluoroethoxy)phenyl]prop-1-en-1-amine
CID 164856476
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane
CID 101174517
2-(1,4-dioxan-2-ylmethoxy)-7-(4-ethoxyphenyl)-1H-quinolin-4-one
CID 166529900
2-[(4-but-3-enoxyphenoxy)methyl]oxirane
CID 57158633
5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin
CID 136913274
2-[3-(ethoxymethoxy)-5-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]oxetane
CID 130450450
1-[6-[2-fluoro-4-[4-[6-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)hexoxy]phenyl]phenoxy]hexoxy]prop-2-en-1-ol
CID 146535716

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane?
The IUPAC name of 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane (CID 164856575) is 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane.
What is the SMILES notation for 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane?
The canonical SMILES for 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane is C=CC(F)(F)COc1ccc(-c2cc(OCC3COCCO3)cc(C3COC3)c2)cc1.
What is the InChIKey of 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane?
The InChIKey is HZRHXLAZDDJVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O5/c1-2-24(25,26)16-31-21-5-3-17(4-6-21)18-9-19(20-12-28-13-20)11-22(10-18)30-15-23-14-27-7-8-29-23/h2-6,9-11,20,23H,1,7-8,12-16H2.
What are the key properties of 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane?
2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane has a molecular weight of 432.46 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2,2-difluorobut-3-enoxy)phenyl]-5-(oxetan-3-yl)phenoxy]methyl]-1,4-dioxane is sourced from PubChem (CID 164856575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).