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

C26H18F4O2 — CID 139859520

IUPAC2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane
SMILESC#CC1COC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C26H18F4O2/c1-2-16-14-31-25(32-15-16)10-5-18-12-23(28)21(24(29)13-18)8-4-17-3-7-20-19(11-17)6-9-22(27)26(20)30/h1,3,6-7,9,11-13,16,25H,5,10,14-15H2
InChIKeyHGEHPLDGZWLGNK-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.35
Rot. Bonds3

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

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane (PubChem CID 139859520) has the molecular formula C26H18F4O2 and a molecular weight of 438.42 g/mol. Its IUPAC name is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane
PubChem CID139859520
Molecular FormulaC26H18F4O2
Molecular Weight438.42 g/mol
Exact Mass438.12
IUPAC Name2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane
SMILESC#CC1COC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1
InChIInChI=1S/C26H18F4O2/c1-2-16-14-31-25(32-15-16)10-5-18-12-23(28)21(24(29)13-18)8-4-17-3-7-20-19(11-17)6-9-22(27)26(20)30/h1,3,6-7,9,11-13,16,25H,5,10,14-15H2
InChIKeyHGEHPLDGZWLGNK-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.35
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-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859598
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-[(E)-pent-3-enyl]-1,3-dioxane
CID 139858514
6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
5-[(E)-pent-3-enyl]-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139858925
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 139858547
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139856962
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
5-(methoxymethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-1,3-dioxane
CID 139857563
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane
CID 139857103

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane (CID 139859520) is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane is C#CC1COC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1.
What is the InChIKey of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane?
The InChIKey is HGEHPLDGZWLGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4O2/c1-2-16-14-31-25(32-15-16)10-5-18-12-23(28)21(24(29)13-18)8-4-17-3-7-20-19(11-17)6-9-22(27)26(20)30/h1,3,6-7,9,11-13,16,25H,5,10,14-15H2.
What are the key properties of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane?
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane has a molecular weight of 438.42 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane is sourced from PubChem (CID 139859520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).