4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile

C20H14FN3O — CID 46237555

IUPAC4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile
SMILESN#Cc1ccc(F)cc1O/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C20H14FN3O/c21-17-9-8-16(14-22)20(13-17)25-24-19-6-3-4-15(12-19)7-10-18-5-1-2-11-23-18/h1-2,5,8-9,11-13H,3-4,6H2/b24-19+
InChIKeyLVUPOZOBRTWBQM-LYBHJNIJSA-N
MW331.35 g/mol
LogP3.99
Rot. Bonds2

About 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile

4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile (PubChem CID 46237555) has the molecular formula C20H14FN3O and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile
PubChem CID46237555
Molecular FormulaC20H14FN3O
Molecular Weight331.35 g/mol
Exact Mass331.11
IUPAC Name4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile
SMILESN#Cc1ccc(F)cc1O/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C20H14FN3O/c21-17-9-8-16(14-22)20(13-17)25-24-19-6-3-4-15(12-19)7-10-18-5-1-2-11-23-18/h1-2,5,8-9,11-13H,3-4,6H2/b24-19+
InChIKeyLVUPOZOBRTWBQM-LYBHJNIJSA-N
XLogP3.99
TPSA58.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile 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-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile?
The IUPAC name of 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile (CID 46237555) is 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile.
What is the SMILES notation for 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile?
The canonical SMILES for 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile is N#Cc1ccc(F)cc1O/N=C1/C=C(C#Cc2ccccn2)CCC1.
What is the InChIKey of 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile?
The InChIKey is LVUPOZOBRTWBQM-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H14FN3O/c21-17-9-8-16(14-22)20(13-17)25-24-19-6-3-4-15(12-19)7-10-18-5-1-2-11-23-18/h1-2,5,8-9,11-13H,3-4,6H2/b24-19+.
What are the key properties of 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile?
4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile has a molecular weight of 331.35 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(E)-[3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-ylidene]amino]oxybenzonitrile is sourced from PubChem (CID 46237555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).