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

C27H26F2O2 — CID 139859439

IUPAC2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)OC1
InChIInChI=1S/C27H26F2O2/c1-2-3-4-5-21-17-30-27(31-18-21)22-11-8-19(9-12-22)6-7-20-10-14-24-23(16-20)13-15-25(28)26(24)29/h8-16,21,27H,2-5,17-18H2,1H3
InChIKeyYBJOJOCHTZCQHH-UHFFFAOYSA-N
MW420.50 g/mol
LogP6.76
Rot. Bonds5

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

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane (PubChem CID 139859439) has the molecular formula C27H26F2O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
PubChem CID139859439
Molecular FormulaC27H26F2O2
Molecular Weight420.50 g/mol
Exact Mass420.19
IUPAC Name2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)OC1
InChIInChI=1S/C27H26F2O2/c1-2-3-4-5-21-17-30-27(31-18-21)22-11-8-19(9-12-22)6-7-20-10-14-24-23(16-20)13-15-25(28)26(24)29/h8-16,21,27H,2-5,17-18H2,1H3
InChIKeyYBJOJOCHTZCQHH-UHFFFAOYSA-N
XLogP6.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-ethyl-1,3-dioxane
CID 139857103
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-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139854648
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139871118
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
CID 139859402
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane (CID 139859439) is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(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-pentyl-1,3-dioxane?
The InChIKey is YBJOJOCHTZCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2O2/c1-2-3-4-5-21-17-30-27(31-18-21)22-11-8-19(9-12-22)6-7-20-10-14-24-23(16-20)13-15-25(28)26(24)29/h8-16,21,27H,2-5,17-18H2,1H3.
What are the key properties of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane?
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]phenyl]-5-pentyl-1,3-dioxane has a molecular weight of 420.50 g/mol, XLogP of 6.76, 5 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-pentyl-1,3-dioxane is sourced from PubChem (CID 139859439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).