2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile

C23H36FNO — CID 54380163

IUPAC2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
SMILESCCCCCC1CCC(C2CCC(C=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C23H36FNO/c1-3-4-5-7-19-9-11-20(12-10-19)21-13-16-23(26-2,17-14-21)15-6-8-22(24)18-25/h6,8,15,19-21H,3-5,7,9-14,16-17H2,1-2H3
InChIKeyUZIHGUSPPOIDIU-UHFFFAOYSA-N
MW361.55 g/mol
LogP6.88
Rot. Bonds8

About 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile

2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile (PubChem CID 54380163) has the molecular formula C23H36FNO and a molecular weight of 361.55 g/mol. Its IUPAC name is 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
PubChem CID54380163
Molecular FormulaC23H36FNO
Molecular Weight361.55 g/mol
Exact Mass361.28
IUPAC Name2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile
SMILESCCCCCC1CCC(C2CCC(C=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C23H36FNO/c1-3-4-5-7-19-9-11-20(12-10-19)21-13-16-23(26-2,17-14-21)15-6-8-22(24)18-25/h6,8,15,19-21H,3-5,7,9-14,16-17H2,1-2H3
InChIKeyUZIHGUSPPOIDIU-UHFFFAOYSA-N
XLogP6.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

7-[4-[(4-Butylcyclohexyl)methoxy]cyclohexyl]-2-fluorohepta-2,4-dienenitrile
CID 53721870
2-Fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]penta-2,4-dienenitrile
CID 53828387
2-Fluoro-7-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 53834387
2-Fluoro-3-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]prop-2-enenitrile
CID 53906459
7-[4-(4-Butylcyclohexyl)-1-methoxycyclohexyl]-2-fluorohepta-2,4-dienenitrile
CID 53938806
2-Fluoro-7-[1-methoxy-4-(4-propylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile
CID 53946033
5-[4-(4-Butylcyclohexyl)-1-methoxycyclohexyl]-2-fluoropenta-2,4-dienenitrile
CID 54033931
2-Fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile
CID 54051481
2-Fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54051595
2-Fluoro-7-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]hepta-2,4-dienenitrile
CID 54106027
2-Fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile
CID 54189883
2-Fluoro-5-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]penta-2,4-dienenitrile
CID 54229419

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile (CID 54380163) is 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile is CCCCCC1CCC(C2CCC(C=CC=C(F)C#N)(OC)CC2)CC1.
What is the InChIKey of 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
The InChIKey is UZIHGUSPPOIDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FNO/c1-3-4-5-7-19-9-11-20(12-10-19)21-13-16-23(26-2,17-14-21)15-6-8-22(24)18-25/h6,8,15,19-21H,3-5,7,9-14,16-17H2,1-2H3.
What are the key properties of 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile?
2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile has a molecular weight of 361.55 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]penta-2,4-dienenitrile is sourced from PubChem (CID 54380163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).