[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate

C25H28FNO2 — CID 69129466

IUPAC[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccccc2)(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C25H28FNO2/c1-2-3-5-8-19-13-15-25(16-14-19,22-12-11-21(18-27)23(26)17-22)29-24(28)20-9-6-4-7-10-20/h4,6-7,9-12,17,19H,2-3,5,8,13-16H2,1H3
InChIKeyLJWBQEWMZBLLQR-UHFFFAOYSA-N
MW393.50 g/mol
LogP6.52
Rot. Bonds7

About [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate

[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate (PubChem CID 69129466) has the molecular formula C25H28FNO2 and a molecular weight of 393.50 g/mol. Its IUPAC name is [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate.

Molecular Properties

Compound Name[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate
PubChem CID69129466
Molecular FormulaC25H28FNO2
Molecular Weight393.50 g/mol
Exact Mass393.21
IUPAC Name[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate
SMILESCCCCCC1CCC(OC(=O)c2ccccc2)(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C25H28FNO2/c1-2-3-5-8-19-13-15-25(16-14-19,22-12-11-21(18-27)23(26)17-22)29-24(28)20-9-6-4-7-10-20/h4,6-7,9-12,17,19H,2-3,5,8,13-16H2,1H3
InChIKeyLJWBQEWMZBLLQR-UHFFFAOYSA-N
XLogP6.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
4-pentyl-1-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 57165971
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
[4-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
1-(3,4-difluorophenyl)-4-pentylcyclohexane-1-carboxylate
CID 46864047
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate?
The IUPAC name of [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate (CID 69129466) is [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate.
What is the SMILES notation for [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate?
The canonical SMILES for [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate is CCCCCC1CCC(OC(=O)c2ccccc2)(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate?
The InChIKey is LJWBQEWMZBLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO2/c1-2-3-5-8-19-13-15-25(16-14-19,22-12-11-21(18-27)23(26)17-22)29-24(28)20-9-6-4-7-10-20/h4,6-7,9-12,17,19H,2-3,5,8,13-16H2,1H3.
What are the key properties of [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate?
[1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate has a molecular weight of 393.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-3-fluorophenyl)-4-pentylcyclohexyl] benzoate is sourced from PubChem (CID 69129466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).