5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile

C22H28FNO — CID 54089459

IUPAC5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(C=CC=C(F)C#N)(OC)CC2)cc1
InChIInChI=1S/C22H28FNO/c1-3-4-6-18-8-10-19(11-9-18)20-12-15-22(25-2,16-13-20)14-5-7-21(23)17-24/h5,7-11,14,20H,3-4,6,12-13,15-16H2,1-2H3
InChIKeyMSVGOOQMHUKNQO-UHFFFAOYSA-N
MW341.47 g/mol
LogP6.01
Rot. Bonds7

About 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile

5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile (PubChem CID 54089459) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile.

Molecular Properties

Compound Name5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
PubChem CID54089459
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
SMILESCCCCc1ccc(C2CCC(C=CC=C(F)C#N)(OC)CC2)cc1
InChIInChI=1S/C22H28FNO/c1-3-4-6-18-8-10-19(11-9-18)20-12-15-22(25-2,16-13-20)14-5-7-21(23)17-24/h5,7-11,14,20H,3-4,6,12-13,15-16H2,1-2H3
InChIKeyMSVGOOQMHUKNQO-UHFFFAOYSA-N
XLogP6.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.47
LogP ≤ 56.01
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'}

Analyze 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
5-[4-[(E)-2-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67589751
3-[4-(4-ethylphenyl)-1-methoxycyclohexyl]prop-2-enal
CID 54419357
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
5-[4-[4-(4-ethylphenyl)cyclohexyl]cyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54232791
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
5-[1-methoxy-4-[4-(trifluoromethyl)phenyl]cyclohexyl]penta-2,4-dienenitrile
CID 54489447
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
2-fluoro-5-[4-[4-[4-(4-propylphenyl)cyclohexyl]butyl]cyclohexyl]pent-2-enenitrile
CID 54539025
1-butyl-4-[4-[(E)-2-fluoroethenyl]cyclohexyl]benzene
CID 19798870

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The IUPAC name of 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile (CID 54089459) is 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile.
What is the SMILES notation for 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The canonical SMILES for 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile is CCCCc1ccc(C2CCC(C=CC=C(F)C#N)(OC)CC2)cc1.
What is the InChIKey of 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
The InChIKey is MSVGOOQMHUKNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO/c1-3-4-6-18-8-10-19(11-9-18)20-12-15-22(25-2,16-13-20)14-5-7-21(23)17-24/h5,7-11,14,20H,3-4,6,12-13,15-16H2,1-2H3.
What are the key properties of 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile?
5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile has a molecular weight of 341.47 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylphenyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile is sourced from PubChem (CID 54089459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).