2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C26H26F2 — CID 139852235

IUPAC2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESC=CC1CCC(C2CCc3c(ccc(C#Cc4ccc(F)cc4)c3F)C2)CC1
InChIInChI=1S/C26H26F2/c1-2-18-3-8-20(9-4-18)22-13-16-25-23(17-22)12-11-21(26(25)28)10-5-19-6-14-24(27)15-7-19/h2,6-7,11-12,14-15,18,20,22H,1,3-4,8-9,13,16-17H2
InChIKeyMLVIAFOOBKBESW-UHFFFAOYSA-N
MW376.49 g/mol
LogP6.46
Rot. Bonds2

About 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852235) has the molecular formula C26H26F2 and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852235
Molecular FormulaC26H26F2
Molecular Weight376.49 g/mol
Exact Mass376.20
IUPAC Name2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESC=CC1CCC(C2CCc3c(ccc(C#Cc4ccc(F)cc4)c3F)C2)CC1
InChIInChI=1S/C26H26F2/c1-2-18-3-8-20(9-4-18)22-13-16-25-23(17-22)12-11-21(26(25)28)10-5-19-6-14-24(27)15-7-19/h2,6-7,11-12,14-15,18,20,22H,1,3-4,8-9,13,16-17H2
InChIKeyMLVIAFOOBKBESW-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 56.46
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

2-(4-ethenylcyclohexyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852115
5-fluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853585
1-fluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58840095
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853435
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852567
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-fluorobenzene
CID 19380515
5-fluoro-2-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58839991
2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 58840028
2-[4-[(E)-prop-1-enyl]cyclohexyl]-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853568
2-[2,3-difluoro-4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869461
5-fluoro-6-(4-fluorophenyl)-2-(4-pentylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853005
6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-2-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 58840082

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852235) is 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is C=CC1CCC(C2CCc3c(ccc(C#Cc4ccc(F)cc4)c3F)C2)CC1.
What is the InChIKey of 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MLVIAFOOBKBESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2/c1-2-18-3-8-20(9-4-18)22-13-16-25-23(17-22)12-11-21(26(25)28)10-5-19-6-14-24(27)15-7-19/h2,6-7,11-12,14-15,18,20,22H,1,3-4,8-9,13,16-17H2.
What are the key properties of 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 376.49 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylcyclohexyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).