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

C27H36FN — CID 19613894

IUPAC(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#C/C=C/C=C/CCC1CCC(CCC2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H36FN/c28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-21-29/h1-3,5,17-20,22-25H,4,6-16H2/b2-1+,5-3+
InChIKeyKWCPQJQIFBNKDB-NRNIAZNESA-N
MW393.59 g/mol
LogP8.10
Rot. Bonds8

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

(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 19613894) has the molecular formula C27H36FN and a molecular weight of 393.59 g/mol. Its IUPAC name is (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
PubChem CID19613894
Molecular FormulaC27H36FN
Molecular Weight393.59 g/mol
Exact Mass393.28
IUPAC Name(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile
SMILESN#C/C=C/C=C/CCC1CCC(CCC2CCC(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H36FN/c28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-21-29/h1-3,5,17-20,22-25H,4,6-16H2/b2-1+,5-3+
InChIKeyKWCPQJQIFBNKDB-NRNIAZNESA-N
XLogP8.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 58.10
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-butylphenyl)cyclohexyl]hepta-2,4-dienenitrile
CID 19613144
7-[4-[2-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54271030
1-fluoro-4-[4-[(E)-4-fluorobut-3-enyl]cyclohexyl]benzene
CID 19798819
7-[4-[1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304534
(Z)-2-fluoro-5-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]pent-2-enenitrile
CID 67590863
7-[4-[[4-(4-butylphenyl)cyclohexyl]-hydroxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 57229631
(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
7-[4-[[4-(4-butylphenyl)cyclohexyl]oxymethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54389603
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
(2E,4E)-7-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 19613532

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile (CID 19613894) is (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile is N#C/C=C/C=C/CCC1CCC(CCC2CCC(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is KWCPQJQIFBNKDB-NRNIAZNESA-N. The full InChI is InChI=1S/C27H36FN/c28-27-19-17-26(18-20-27)25-15-13-24(14-16-25)12-11-23-9-7-22(8-10-23)6-4-2-1-3-5-21-29/h1-3,5,17-20,22-25H,4,6-16H2/b2-1+,5-3+.
What are the key properties of (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile?
(2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 393.59 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-7-[4-[2-[4-(4-fluorophenyl)cyclohexyl]ethyl]cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 19613894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).