(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate

C24H32FNO2 — CID 54448925

IUPAC(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(OC(=O)C2CCC(CCC=C(F)C#N)CC2)cc1
InChIInChI=1S/C24H32FNO2/c1-2-3-4-5-7-19-12-16-23(17-13-19)28-24(27)21-14-10-20(11-15-21)8-6-9-22(25)18-26/h9,12-13,16-17,20-21H,2-8,10-11,14-15H2,1H3
InChIKeyWTNUNPMFEUUXDK-UHFFFAOYSA-N
MW385.52 g/mol
LogP6.68
Rot. Bonds10

About (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate

(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate (PubChem CID 54448925) has the molecular formula C24H32FNO2 and a molecular weight of 385.52 g/mol. Its IUPAC name is (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
PubChem CID54448925
Molecular FormulaC24H32FNO2
Molecular Weight385.52 g/mol
Exact Mass385.24
IUPAC Name(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(OC(=O)C2CCC(CCC=C(F)C#N)CC2)cc1
InChIInChI=1S/C24H32FNO2/c1-2-3-4-5-7-19-12-16-23(17-13-19)28-24(27)21-14-10-20(11-15-21)8-6-9-22(25)18-26/h9,12-13,16-17,20-21H,2-8,10-11,14-15H2,1H3
InChIKeyWTNUNPMFEUUXDK-UHFFFAOYSA-N
XLogP6.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
5-[4-[2-(4-butylphenyl)ethyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 54245341
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-propylphenyl) 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18393962
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54265131
(4-butylcyclohexyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate
CID 54273208
(Z)-2-fluoro-5-[4-[4-[4-(4-propylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 67590708
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate (CID 54448925) is (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate is CCCCCCc1ccc(OC(=O)C2CCC(CCC=C(F)C#N)CC2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
The InChIKey is WTNUNPMFEUUXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO2/c1-2-3-4-5-7-19-12-16-23(17-13-19)28-24(27)21-14-10-20(11-15-21)8-6-9-22(25)18-26/h9,12-13,16-17,20-21H,2-8,10-11,14-15H2,1H3.
What are the key properties of (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate?
(4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate has a molecular weight of 385.52 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-(4-cyano-4-fluorobut-3-enyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54448925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).