1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene

C23H31F — CID 18657028

IUPAC1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(C#C/C=C/C2CCC(CC)CC2)c(F)c1
InChIInChI=1S/C23H31F/c1-3-5-6-10-21-16-17-22(23(24)18-21)11-8-7-9-20-14-12-19(4-2)13-15-20/h7,9,16-20H,3-6,10,12-15H2,1-2H3/b9-7+
InChIKeyLPXFKPJBXUEUMY-VQHVLOKHSA-N
MW326.50 g/mol
LogP6.68
Rot. Bonds6

About 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene

1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene (PubChem CID 18657028) has the molecular formula C23H31F and a molecular weight of 326.50 g/mol. Its IUPAC name is 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
PubChem CID18657028
Molecular FormulaC23H31F
Molecular Weight326.50 g/mol
Exact Mass326.24
IUPAC Name1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(C#C/C=C/C2CCC(CC)CC2)c(F)c1
InChIInChI=1S/C23H31F/c1-3-5-6-10-21-16-17-22(23(24)18-21)11-8-7-9-20-14-12-19(4-2)13-15-20/h7,9,16-20H,3-6,10,12-15H2,1-2H3/b9-7+
InChIKeyLPXFKPJBXUEUMY-VQHVLOKHSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 56.68
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

2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54307762
2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
1-[4-(4-butylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-propoxybenzene
CID 54509539
1-pentyl-4-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]benzene
CID 54156877
1-pentyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54166796
4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
CID 54375801
1-[[4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]-4-pentylbenzene
CID 54065098
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
1-butoxy-4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]benzene
CID 54552723
4-[4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2,6-difluorobenzonitrile
CID 54202176
1-[(E)-4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]but-3-en-1-ynyl]-4-ethylbenzene
CID 18657205

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene?
The IUPAC name of 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene (CID 18657028) is 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene.
What is the SMILES notation for 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene?
The canonical SMILES for 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene is CCCCCc1ccc(C#C/C=C/C2CCC(CC)CC2)c(F)c1.
What is the InChIKey of 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene?
The InChIKey is LPXFKPJBXUEUMY-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H31F/c1-3-5-6-10-21-16-17-22(23(24)18-21)11-8-7-9-20-14-12-19(4-2)13-15-20/h7,9,16-20H,3-6,10,12-15H2,1-2H3/b9-7+.
What are the key properties of 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene?
1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene has a molecular weight of 326.50 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene is sourced from PubChem (CID 18657028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).