5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile

C20H25NO — CID 56627834

IUPAC5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
SMILESCCc1ccc(COC2CCC(C=CC=CC#N)CC2)cc1
InChIInChI=1S/C20H25NO/c1-2-17-7-9-19(10-8-17)16-22-20-13-11-18(12-14-20)6-4-3-5-15-21/h3-10,18,20H,2,11-14,16H2,1H3
InChIKeyAJCZACIYVGZDJQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.96
Rot. Bonds6

About 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile

5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile (PubChem CID 56627834) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
PubChem CID56627834
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
SMILESCCc1ccc(COC2CCC(C=CC=CC#N)CC2)cc1
InChIInChI=1S/C20H25NO/c1-2-17-7-9-19(10-8-17)16-22-20-13-11-18(12-14-20)6-4-3-5-15-21/h3-10,18,20H,2,11-14,16H2,1H3
InChIKeyAJCZACIYVGZDJQ-UHFFFAOYSA-N
XLogP4.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(E)-3-[4-[(4-ethylphenyl)methoxy]cyclohexyl]prop-2-enal
CID 19612810
(E)-3-[4-[[4-(4-ethylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612905
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719
5-[4-(4-propylphenyl)cyclohexyl]penta-2,4-dienenitrile
CID 54105886
7-[4-[[4-(trifluoromethoxy)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54492159
7-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 57319280
5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54552630
(E)-5-[4-[(4-propylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19613905
(E)-5-[4-[(4-butylphenyl)methoxy]cyclohexyl]pent-2-enenitrile
CID 19612894
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
5-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54291459

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile (CID 56627834) is 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile is CCc1ccc(COC2CCC(C=CC=CC#N)CC2)cc1.
What is the InChIKey of 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is AJCZACIYVGZDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-2-17-7-9-19(10-8-17)16-22-20-13-11-18(12-14-20)6-4-3-5-15-21/h3-10,18,20H,2,11-14,16H2,1H3.
What are the key properties of 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile?
5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 295.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-ethylphenyl)methoxy]cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 56627834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).