6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene

C29H26F4 — CID 139859598

IUPAC6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESC=CCC1CCC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C29H26F4/c1-2-3-19-4-6-20(7-5-19)8-9-22-17-27(31)25(28(32)18-22)14-11-21-10-13-24-23(16-21)12-15-26(30)29(24)33/h2,10,12-13,15-20H,1,3-9H2
InChIKeyIQZAIPXRHCQUHP-UHFFFAOYSA-N
MW450.52 g/mol
LogP8.11
Rot. Bonds5

About 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene

6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139859598) has the molecular formula C29H26F4 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
PubChem CID139859598
Molecular FormulaC29H26F4
Molecular Weight450.52 g/mol
Exact Mass450.20
IUPAC Name6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
SMILESC=CCC1CCC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C29H26F4/c1-2-3-19-4-6-20(7-5-19)8-9-22-17-27(31)25(28(32)18-22)14-11-21-10-13-24-23(16-21)12-15-26(30)29(24)33/h2,10,12-13,15-20H,1,3-9H2
InChIKeyIQZAIPXRHCQUHP-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.52
LogP ≤ 58.11
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'}

Analyze 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene with MolForge

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Related Compounds

6-[2-[4-[2-(4-but-3-enylphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858190
2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-prop-2-enyl-1,3-dioxane
CID 139857340
1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975
2,6-difluoro-4-[2-[4-[2-(4-prop-2-enylcyclohexyl)ethyl]cyclohexyl]ethyl]benzonitrile
CID 139901549
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-ethynyl-1,3-dioxane
CID 139859520
6-[2-(4-ethenyl-2,6-difluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139846771
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874581
1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858980
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The IUPAC name of 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139859598) is 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene.
What is the SMILES notation for 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The canonical SMILES for 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene is C=CCC1CCC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
The InChIKey is IQZAIPXRHCQUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4/c1-2-3-19-4-6-20(7-5-19)8-9-22-17-27(31)25(28(32)18-22)14-11-21-10-13-24-23(16-21)12-15-26(30)29(24)33/h2,10,12-13,15-20H,1,3-9H2.
What are the key properties of 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene?
6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 450.52 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139859598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).