7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile

C23H31N — CID 54483351

IUPAC7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCc1ccc(CCC2CCC(CCC=CC=CC#N)CC2)cc1
InChIInChI=1S/C23H31N/c1-2-20-9-11-22(12-10-20)17-18-23-15-13-21(14-16-23)8-6-4-3-5-7-19-24/h3-5,7,9-12,21,23H,2,6,8,13-18H2,1H3
InChIKeyXQONYBSEKHJNLS-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.40
Rot. Bonds8

About 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile

7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54483351) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54483351
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESCCc1ccc(CCC2CCC(CCC=CC=CC#N)CC2)cc1
InChIInChI=1S/C23H31N/c1-2-20-9-11-22(12-10-20)17-18-23-15-13-21(14-16-23)8-6-4-3-5-7-19-24/h3-5,7,9-12,21,23H,2,6,8,13-18H2,1H3
InChIKeyXQONYBSEKHJNLS-UHFFFAOYSA-N
XLogP6.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-7-[4-[4-(4-heptylphenyl)butyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613586
5-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]pent-2-enenitrile
CID 54469260
(2E,4E)-7-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613155
(2E,4E)-7-[4-(4-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
(2E,4E)-7-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613180
5-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]pent-2-enenitrile
CID 54190385
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54492159

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile (CID 54483351) is 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile is CCc1ccc(CCC2CCC(CCC=CC=CC#N)CC2)cc1.
What is the InChIKey of 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is XQONYBSEKHJNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-2-20-9-11-22(12-10-20)17-18-23-15-13-21(14-16-23)8-6-4-3-5-7-19-24/h3-5,7,9-12,21,23H,2,6,8,13-18H2,1H3.
What are the key properties of 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile?
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 321.51 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54483351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).