2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane

C25H20F4O2 — CID 139859068

IUPAC2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
InChIInChI=1S/C25H20F4O2/c1-2-3-16-13-30-25(31-14-16)19-11-21(26)20(22(27)12-19)7-5-15-4-6-17-9-23(28)24(29)10-18(17)8-15/h4,6,8-12,16,25H,2-3,13-14H2,1H3
InChIKeyNOTMWFYVVGZROF-UHFFFAOYSA-N
MW428.43 g/mol
LogP6.26
Rot. Bonds3

About 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane

2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 139859068) has the molecular formula C25H20F4O2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
PubChem CID139859068
Molecular FormulaC25H20F4O2
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1
InChIInChI=1S/C25H20F4O2/c1-2-3-16-13-30-25(31-14-16)19-11-21(26)20(22(27)12-19)7-5-15-4-6-17-9-23(28)24(29)10-18(17)8-15/h4,6,8-12,16,25H,2-3,13-14H2,1H3
InChIKeyNOTMWFYVVGZROF-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-difluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-5-propyl-1,3-dioxane
CID 67685872
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139857651
2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858090
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139859289
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858013
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139857592
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
CID 139859439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane (CID 139859068) is 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane is CCCC1COC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
The InChIKey is NOTMWFYVVGZROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4O2/c1-2-3-16-13-30-25(31-14-16)19-11-21(26)20(22(27)12-19)7-5-15-4-6-17-9-23(28)24(29)10-18(17)8-15/h4,6,8-12,16,25H,2-3,13-14H2,1H3.
What are the key properties of 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane?
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 428.43 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 139859068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).