2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane

C24H20F2O2 — CID 139857103

IUPAC2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)OC1
InChIInChI=1S/C24H20F2O2/c1-2-16-14-27-24(28-15-16)19-8-5-17(6-9-19)3-4-18-7-11-21-20(13-18)10-12-22(25)23(21)26/h5-13,16,24H,2,14-15H2,1H3
InChIKeyWBWFBNXKNQFVFB-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.59
Rot. Bonds2

About 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane (PubChem CID 139857103) has the molecular formula C24H20F2O2 and a molecular weight of 378.42 g/mol. Its IUPAC name is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane
PubChem CID139857103
Molecular FormulaC24H20F2O2
Molecular Weight378.42 g/mol
Exact Mass378.14
IUPAC Name2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)OC1
InChIInChI=1S/C24H20F2O2/c1-2-16-14-27-24(28-15-16)19-8-5-17(6-9-19)3-4-18-7-11-21-20(13-18)10-12-22(25)23(21)26/h5-13,16,24H,2,14-15H2,1H3
InChIKeyWBWFBNXKNQFVFB-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
CID 139859439
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]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-ethyl-1,3-dioxane
CID 139875690
5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane
CID 139875165
6-[2-(4-ethoxy-2,3,5,6-tetrafluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139853793
6-[2-[4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane (CID 139857103) is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane is CCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)OC1.
What is the InChIKey of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane?
The InChIKey is WBWFBNXKNQFVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2O2/c1-2-16-14-27-24(28-15-16)19-8-5-17(6-9-19)3-4-18-7-11-21-20(13-18)10-12-22(25)23(21)26/h5-13,16,24H,2,14-15H2,1H3.
What are the key properties of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane?
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane has a molecular weight of 378.42 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane is sourced from PubChem (CID 139857103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).