5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole

C14H13NO — CID 53319732

IUPAC5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc(C#Cc2ccccc2)on1
InChIInChI=1S/C14H13NO/c1-11(2)14-10-13(16-15-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3
InChIKeyFGSFBIFPVGSOAE-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.20
Rot. Bonds1

About 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole

5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole (PubChem CID 53319732) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole
PubChem CID53319732
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole
SMILESCC(C)c1cc(C#Cc2ccccc2)on1
InChIInChI=1S/C14H13NO/c1-11(2)14-10-13(16-15-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3
InChIKeyFGSFBIFPVGSOAE-UHFFFAOYSA-N
XLogP3.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole?
The IUPAC name of 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole (CID 53319732) is 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole?
The canonical SMILES for 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole is CC(C)c1cc(C#Cc2ccccc2)on1.
What is the InChIKey of 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole?
The InChIKey is FGSFBIFPVGSOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c1-11(2)14-10-13(16-15-14)9-8-12-6-4-3-5-7-12/h3-7,10-11H,1-2H3.
What are the key properties of 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole?
5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole has a molecular weight of 211.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-3-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 53319732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).