(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate

C21H28FNO2 — CID 67789985

IUPAC(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
SMILESCCCCCC1CCC(CCC(=O)Oc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C21H28FNO2/c1-2-3-4-5-16-6-8-17(9-7-16)10-13-21(24)25-19-12-11-18(15-23)20(22)14-19/h11-12,14,16-17H,2-10,13H2,1H3
InChIKeyZOTJWKSOLPABKY-UHFFFAOYSA-N
MW345.46 g/mol
LogP5.77
Rot. Bonds8

About (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate

(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate (PubChem CID 67789985) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
PubChem CID67789985
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC Name(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
SMILESCCCCCC1CCC(CCC(=O)Oc2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C21H28FNO2/c1-2-3-4-5-16-6-8-17(9-7-16)10-13-21(24)25-19-12-11-18(15-23)20(22)14-19/h11-12,14,16-17H,2-10,13H2,1H3
InChIKeyZOTJWKSOLPABKY-UHFFFAOYSA-N
XLogP5.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate 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

(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(3,4-difluorophenyl) 3-(4-butylcyclohexyl)propanoate
CID 67789718
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(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
[3-fluoro-4-(trifluoromethyl)phenyl] 3-(4-heptylcyclohexyl)propanoate
CID 67790830
2-fluoro-4-[3-(4-pentylcyclohexyl)-1-phenylpropoxy]benzonitrile
CID 67613496
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
CID 139708789
(3,4-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
CID 22359273

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate (CID 67789985) is (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate is CCCCCC1CCC(CCC(=O)Oc2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
The InChIKey is ZOTJWKSOLPABKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-2-3-4-5-16-6-8-17(9-7-16)10-13-21(24)25-19-12-11-18(15-23)20(22)14-19/h11-12,14,16-17H,2-10,13H2,1H3.
What are the key properties of (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate?
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate has a molecular weight of 345.46 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate is sourced from PubChem (CID 67789985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).