5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

C22H15FN2O — CID 11588178

IUPAC5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESFc1cc(-c2ccccc2)c2oc(CCC#Cc3ccccn3)nc2c1
InChIInChI=1S/C22H15FN2O/c23-17-14-19(16-8-2-1-3-9-16)22-20(15-17)25-21(26-22)12-5-4-10-18-11-6-7-13-24-18/h1-3,6-9,11,13-15H,5,12H2
InChIKeySSFFBJUQKLBBBN-UHFFFAOYSA-N
MW342.37 g/mol
LogP5.01
Rot. Bonds3

About 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole

5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (PubChem CID 11588178) has the molecular formula C22H15FN2O and a molecular weight of 342.37 g/mol. Its IUPAC name is 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
PubChem CID11588178
Molecular FormulaC22H15FN2O
Molecular Weight342.37 g/mol
Exact Mass342.12
IUPAC Name5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole
SMILESFc1cc(-c2ccccc2)c2oc(CCC#Cc3ccccn3)nc2c1
InChIInChI=1S/C22H15FN2O/c23-17-14-19(16-8-2-1-3-9-16)22-20(15-17)25-21(26-22)12-5-4-10-18-11-6-7-13-24-18/h1-3,6-9,11,13-15H,5,12H2
InChIKeySSFFBJUQKLBBBN-UHFFFAOYSA-N
XLogP5.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole 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 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The IUPAC name of 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole (CID 11588178) is 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole.
What is the SMILES notation for 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The canonical SMILES for 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is Fc1cc(-c2ccccc2)c2oc(CCC#Cc3ccccn3)nc2c1.
What is the InChIKey of 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
The InChIKey is SSFFBJUQKLBBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O/c23-17-14-19(16-8-2-1-3-9-16)22-20(15-17)25-21(26-22)12-5-4-10-18-11-6-7-13-24-18/h1-3,6-9,11,13-15H,5,12H2.
What are the key properties of 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole?
5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole has a molecular weight of 342.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-phenyl-2-(4-pyridin-2-ylbut-3-ynyl)-1,3-benzoxazole is sourced from PubChem (CID 11588178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).