(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate

C28H33F2NO2 — CID 139708789

IUPAC(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
SMILESCCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H33F2NO2/c1-3-4-5-6-20-7-10-22(11-8-20)19(2)15-21-9-14-25(27(30)16-21)28(32)33-24-13-12-23(18-31)26(29)17-24/h9,12-14,16-17,19-20,22H,3-8,10-11,15H2,1-2H3
InChIKeyKLVXYSUKXISVFY-UHFFFAOYSA-N
MW453.57 g/mol
LogP7.62
Rot. Bonds9

About (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate

(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate (PubChem CID 139708789) has the molecular formula C28H33F2NO2 and a molecular weight of 453.57 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
PubChem CID139708789
Molecular FormulaC28H33F2NO2
Molecular Weight453.57 g/mol
Exact Mass453.25
IUPAC Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate
SMILESCCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H33F2NO2/c1-3-4-5-6-20-7-10-22(11-8-20)19(2)15-21-9-14-25(27(30)16-21)28(32)33-24-13-12-23(18-31)26(29)17-24/h9,12-14,16-17,19-20,22H,3-8,10-11,15H2,1-2H3
InChIKeyKLVXYSUKXISVFY-UHFFFAOYSA-N
XLogP7.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 57.62
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) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate with MolForge

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Related Compounds

(4-cyano-3-fluorophenyl) 4-[2-(4-butylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708811
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(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-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
(3,4-difluorophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2-fluorobenzoate
CID 139708658
(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) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate (CID 139708789) is (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate is CCCCCC1CCC(C(C)Cc2ccc(C(=O)Oc3ccc(C#N)c(F)c3)c(F)c2)CC1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate?
The InChIKey is KLVXYSUKXISVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO2/c1-3-4-5-6-20-7-10-22(11-8-20)19(2)15-21-9-14-25(27(30)16-21)28(32)33-24-13-12-23(18-31)26(29)17-24/h9,12-14,16-17,19-20,22H,3-8,10-11,15H2,1-2H3.
What are the key properties of (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate?
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate has a molecular weight of 453.57 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)propyl]benzoate is sourced from PubChem (CID 139708789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).