(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate

C27H31F2NO2 — CID 139708811

IUPAC(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
SMILESCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H31F2NO2/c1-3-4-5-19-6-9-21(10-7-19)18(2)14-20-8-13-24(26(29)15-20)27(31)32-23-12-11-22(17-30)25(28)16-23/h8,11-13,15-16,18-19,21H,3-7,9-10,14H2,1-2H3
InChIKeyGXZGKQJDLACURN-UHFFFAOYSA-N
MW439.55 g/mol
LogP7.23
Rot. Bonds8

About (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate

(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate (PubChem CID 139708811) has the molecular formula C27H31F2NO2 and a molecular weight of 439.55 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
PubChem CID139708811
Molecular FormulaC27H31F2NO2
Molecular Weight439.55 g/mol
Exact Mass439.23
IUPAC Name(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
SMILESCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C27H31F2NO2/c1-3-4-5-19-6-9-21(10-7-19)18(2)14-20-8-13-24(26(29)15-20)27(31)32-23-12-11-22(17-30)25(28)16-23/h8,11-13,15-16,18-19,21H,3-7,9-10,14H2,1-2H3
InChIKeyGXZGKQJDLACURN-UHFFFAOYSA-N
XLogP7.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate 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)propyl]benzoate
CID 139708789
(3,4,5-trifluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708604
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-[2-(4-propylcyclohexyl)propyl]benzoate
CID 139708596
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(4-cyano-3-fluorophenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67789985
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate (CID 139708811) is (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate is CCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
The InChIKey is GXZGKQJDLACURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2NO2/c1-3-4-5-19-6-9-21(10-7-19)18(2)14-20-8-13-24(26(29)15-20)27(31)32-23-12-11-22(17-30)25(28)16-23/h8,11-13,15-16,18-19,21H,3-7,9-10,14H2,1-2H3.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate?
(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate has a molecular weight of 439.55 g/mol, XLogP of 7.23, 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) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate is sourced from PubChem (CID 139708811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).