2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile

C25H40FNO — CID 54189883

IUPAC2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCC1CCC(C2CCC(CCC=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C25H40FNO/c1-3-4-6-9-21-11-13-22(14-12-21)23-15-18-25(28-2,19-16-23)17-8-5-7-10-24(26)20-27/h5,7,10,21-23H,3-4,6,8-9,11-19H2,1-2H3
InChIKeyPHTLJTUVJQEELT-UHFFFAOYSA-N
MW389.60 g/mol
LogP7.66
Rot. Bonds10

About 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile

2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile (PubChem CID 54189883) has the molecular formula C25H40FNO and a molecular weight of 389.60 g/mol. Its IUPAC name is 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile.

Molecular Properties

Compound Name2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile
PubChem CID54189883
Molecular FormulaC25H40FNO
Molecular Weight389.60 g/mol
Exact Mass389.31
IUPAC Name2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile
SMILESCCCCCC1CCC(C2CCC(CCC=CC=C(F)C#N)(OC)CC2)CC1
InChIInChI=1S/C25H40FNO/c1-3-4-6-9-21-11-13-22(14-12-21)23-15-18-25(28-2,19-16-23)17-8-5-7-10-24(26)20-27/h5,7,10,21-23H,3-4,6,8-9,11-19H2,1-2H3
InChIKeyPHTLJTUVJQEELT-UHFFFAOYSA-N
XLogP7.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.60
LogP ≤ 57.66
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile?
The IUPAC name of 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile (CID 54189883) is 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile.
What is the SMILES notation for 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile?
The canonical SMILES for 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile is CCCCCC1CCC(C2CCC(CCC=CC=C(F)C#N)(OC)CC2)CC1.
What is the InChIKey of 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile?
The InChIKey is PHTLJTUVJQEELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FNO/c1-3-4-6-9-21-11-13-22(14-12-21)23-15-18-25(28-2,19-16-23)17-8-5-7-10-24(26)20-27/h5,7,10,21-23H,3-4,6,8-9,11-19H2,1-2H3.
What are the key properties of 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile?
2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile has a molecular weight of 389.60 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-7-[1-methoxy-4-(4-pentylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile is sourced from PubChem (CID 54189883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).