4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene

C28H35F — CID 19984644

IUPAC4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
SMILESCCCCCCc1ccc(C#CC2CCC(c3ccc(CC)cc3)CC2)cc1F
InChIInChI=1S/C28H35F/c1-3-5-6-7-8-27-20-15-24(21-28(27)29)10-9-23-13-18-26(19-14-23)25-16-11-22(4-2)12-17-25/h11-12,15-17,20-21,23,26H,3-8,13-14,18-19H2,1-2H3
InChIKeyAIUMCNKRDZGMJX-UHFFFAOYSA-N
MW390.59 g/mol
LogP7.84
Rot. Bonds7

About 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene

4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene (PubChem CID 19984644) has the molecular formula C28H35F and a molecular weight of 390.59 g/mol. Its IUPAC name is 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene.

Molecular Properties

Compound Name4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
PubChem CID19984644
Molecular FormulaC28H35F
Molecular Weight390.59 g/mol
Exact Mass390.27
IUPAC Name4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene
SMILESCCCCCCc1ccc(C#CC2CCC(c3ccc(CC)cc3)CC2)cc1F
InChIInChI=1S/C28H35F/c1-3-5-6-7-8-27-20-15-24(21-28(27)29)10-9-23-13-18-26(19-14-23)25-16-11-22(4-2)12-17-25/h11-12,15-17,20-21,23,26H,3-8,13-14,18-19H2,1-2H3
InChIKeyAIUMCNKRDZGMJX-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

1-butyl-4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluorobenzene
CID 19984920
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
4-[2-[4-(4-but-2-ynylcyclohexyl)phenyl]ethynyl]-2-fluoro-1-pentylbenzene
CID 18939963
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene?
The IUPAC name of 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene (CID 19984644) is 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene.
What is the SMILES notation for 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene?
The canonical SMILES for 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene is CCCCCCc1ccc(C#CC2CCC(c3ccc(CC)cc3)CC2)cc1F.
What is the InChIKey of 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene?
The InChIKey is AIUMCNKRDZGMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F/c1-3-5-6-7-8-27-20-15-24(21-28(27)29)10-9-23-13-18-26(19-14-23)25-16-11-22(4-2)12-17-25/h11-12,15-17,20-21,23,26H,3-8,13-14,18-19H2,1-2H3.
What are the key properties of 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene?
4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene has a molecular weight of 390.59 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-ethylphenyl)cyclohexyl]ethynyl]-2-fluoro-1-hexylbenzene is sourced from PubChem (CID 19984644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).