2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane

C22H26F2O3 — CID 59207553

IUPAC2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3ccc4cc(F)c(F)cc4c3)OC2)OC1
InChIInChI=1S/C22H26F2O3/c1-2-3-14-4-7-21(25-11-14)18-12-26-22(27-13-18)16-6-5-15-9-19(23)20(24)10-17(15)8-16/h5-6,8-10,14,18,21-22H,2-4,7,11-13H2,1H3
InChIKeyNPJZHYOHRJFPKK-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.37
Rot. Bonds4

About 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane

2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane (PubChem CID 59207553) has the molecular formula C22H26F2O3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane
PubChem CID59207553
Molecular FormulaC22H26F2O3
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Name2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3ccc4cc(F)c(F)cc4c3)OC2)OC1
InChIInChI=1S/C22H26F2O3/c1-2-3-14-4-7-21(25-11-14)18-12-26-22(27-13-18)16-6-5-15-9-19(23)20(24)10-17(15)8-16/h5-6,8-10,14,18,21-22H,2-4,7,11-13H2,1H3
InChIKeyNPJZHYOHRJFPKK-UHFFFAOYSA-N
XLogP5.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane (CID 59207553) is 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane is CCCC1CCC(C2COC(c3ccc4cc(F)c(F)cc4c3)OC2)OC1.
What is the InChIKey of 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane?
The InChIKey is NPJZHYOHRJFPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O3/c1-2-3-14-4-7-21(25-11-14)18-12-26-22(27-13-18)16-6-5-15-9-19(23)20(24)10-17(15)8-16/h5-6,8-10,14,18,21-22H,2-4,7,11-13H2,1H3.
What are the key properties of 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane?
2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane has a molecular weight of 376.44 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-difluoronaphthalen-2-yl)-5-(5-propyloxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 59207553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).