6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

C28H24F4 — CID 139858293

IUPAC6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
SMILESC=CCCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C28H24F4/c1-2-3-4-18-5-9-20(10-6-18)23-15-25(29)24(26(30)16-23)12-8-19-7-11-21-14-27(31)28(32)17-22(21)13-19/h2,7,11,13-18,20H,1,3-6,9-10H2
InChIKeyVKIBOSHPTJOAEL-UHFFFAOYSA-N
MW436.49 g/mol
LogP8.04
Rot. Bonds4

About 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139858293) has the molecular formula C28H24F4 and a molecular weight of 436.49 g/mol. Its IUPAC name is 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
PubChem CID139858293
Molecular FormulaC28H24F4
Molecular Weight436.49 g/mol
Exact Mass436.18
IUPAC Name6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
SMILESC=CCCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C28H24F4/c1-2-3-4-18-5-9-20(10-6-18)23-15-25(29)24(26(30)16-23)12-8-19-7-11-21-14-27(31)28(32)17-22(21)13-19/h2,7,11,13-18,20H,1,3-6,9-10H2
InChIKeyVKIBOSHPTJOAEL-UHFFFAOYSA-N
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859151
2-but-3-enyl-6-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869402
2-but-3-enyl-6-[3,5-difluoro-4-[2-(3-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868708
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59246862
2,3-difluoro-6-[2-[2,3,5,6-tetrafluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]naphthalene
CID 139854194
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
5-but-3-enyl-2-[4-[2-(3,4-difluorophenyl)ethynyl]-3,5-difluorophenyl]-1,3-dioxane
CID 67851198
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139876937

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene (CID 139858293) is 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is C=CCCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
The InChIKey is VKIBOSHPTJOAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4/c1-2-3-4-18-5-9-20(10-6-18)23-15-25(29)24(26(30)16-23)12-8-19-7-11-21-14-27(31)28(32)17-22(21)13-19/h2,7,11,13-18,20H,1,3-6,9-10H2.
What are the key properties of 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene?
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 436.49 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139858293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).