6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene

C26H22F4O — CID 139859151

IUPAC6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCOCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C26H22F4O/c1-31-15-17-3-6-18(7-4-17)21-12-23(27)22(24(28)13-21)9-5-16-2-8-19-11-25(29)26(30)14-20(19)10-16/h2,8,10-14,17-18H,3-4,6-7,15H2,1H3
InChIKeyAYMWDLGKEKULPG-UHFFFAOYSA-N
MW426.45 g/mol
LogP6.72
Rot. Bonds3

About 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139859151) has the molecular formula C26H22F4O and a molecular weight of 426.45 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene
PubChem CID139859151
Molecular FormulaC26H22F4O
Molecular Weight426.45 g/mol
Exact Mass426.16
IUPAC Name6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCOCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C26H22F4O/c1-31-15-17-3-6-18(7-4-17)21-12-23(27)22(24(28)13-21)9-5-16-2-8-19-11-25(29)26(30)14-20(19)10-16/h2,8,10-14,17-18H,3-4,6-7,15H2,1H3
InChIKeyAYMWDLGKEKULPG-UHFFFAOYSA-N
XLogP6.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
2-[3,5-difluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(methoxymethyl)-1,3-dioxane
CID 139858090
6,7-difluoro-1-[2-[4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859373
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139857651
6-[2-[4-[2-[2,6-difluoro-4-(methoxymethyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859456
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
2,3-difluoro-6-[2-[2,3,5,6-tetrafluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]naphthalene
CID 139854194
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
6-[2-[4-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857924

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene (CID 139859151) is 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene is COCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
The InChIKey is AYMWDLGKEKULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O/c1-31-15-17-3-6-18(7-4-17)21-12-23(27)22(24(28)13-21)9-5-16-2-8-19-11-25(29)26(30)14-20(19)10-16/h2,8,10-14,17-18H,3-4,6-7,15H2,1H3.
What are the key properties of 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene?
6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 426.45 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139859151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).