[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate

C30H41NO2 — CID 54064068

IUPAC[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(OC(=O)C3CCC(C=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H41NO2/c1-2-3-4-6-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)33-30(32)28-17-13-25(14-18-28)10-7-5-8-23-31/h5,7-8,10-12,15-16,25,27-29H,2-4,6,9,13-14,17-22H2,1H3
InChIKeyMBSQDNRMTLYPPJ-UHFFFAOYSA-N
MW447.66 g/mol
LogP7.82
Rot. Bonds10

About [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate

[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate (PubChem CID 54064068) has the molecular formula C30H41NO2 and a molecular weight of 447.66 g/mol. Its IUPAC name is [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
PubChem CID54064068
Molecular FormulaC30H41NO2
Molecular Weight447.66 g/mol
Exact Mass447.31
IUPAC Name[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
SMILESCCCCCCc1ccc(C2CCC(OC(=O)C3CCC(C=CC=CC#N)CC3)CC2)cc1
InChIInChI=1S/C30H41NO2/c1-2-3-4-6-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)33-30(32)28-17-13-25(14-18-28)10-7-5-8-23-31/h5,7-8,10-12,15-16,25,27-29H,2-4,6,9,13-14,17-22H2,1H3
InChIKeyMBSQDNRMTLYPPJ-UHFFFAOYSA-N
XLogP7.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 57.82
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]penta-2,4-dienenitrile
CID 54348213
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate (CID 54064068) is [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate is CCCCCCc1ccc(C2CCC(OC(=O)C3CCC(C=CC=CC#N)CC3)CC2)cc1.
What is the InChIKey of [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate?
The InChIKey is MBSQDNRMTLYPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO2/c1-2-3-4-6-9-24-11-15-26(16-12-24)27-19-21-29(22-20-27)33-30(32)28-17-13-25(14-18-28)10-7-5-8-23-31/h5,7-8,10-12,15-16,25,27-29H,2-4,6,9,13-14,17-22H2,1H3.
What are the key properties of [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate?
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate has a molecular weight of 447.66 g/mol, XLogP of 7.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54064068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).