(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate

C25H26FNO2 — CID 19938008

IUPAC(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCc1ccc(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C25H26FNO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)29-23-15-14-22(17-27)24(26)16-23/h2-3,6-9,14-16,20-21H,4-5,10-13H2,1H3/b3-2+
InChIKeyHMLKQEILCHFSTK-NSCUHMNNSA-N
MW391.49 g/mol
LogP6.09
Rot. Bonds6

About (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate

(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 19938008) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate
PubChem CID19938008
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCc1ccc(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C25H26FNO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)29-23-15-14-22(17-27)24(26)16-23/h2-3,6-9,14-16,20-21H,4-5,10-13H2,1H3/b3-2+
InChIKeyHMLKQEILCHFSTK-NSCUHMNNSA-N
XLogP6.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate (CID 19938008) is (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate is C/C=C/CCc1ccc(C2CCC(C(=O)Oc3ccc(C#N)c(F)c3)CC2)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate?
The InChIKey is HMLKQEILCHFSTK-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)29-23-15-14-22(17-27)24(26)16-23/h2-3,6-9,14-16,20-21H,4-5,10-13H2,1H3/b3-2+.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate?
(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 6.09, 6 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-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 19938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).