(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one

C21H19NO2 — CID 90183213

IUPAC(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one
SMILESCC(C)(C)[C@]1(C#Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C21H19NO2/c1-20(2,3)21(15-14-16-10-6-4-7-11-16)19(23)24-18(22-21)17-12-8-5-9-13-17/h4-13H,1-3H3/t21-/m1/s1
InChIKeyXHBPJJLCHBVEQL-OAQYLSRUSA-N
MW317.39 g/mol
LogP3.83
Rot. Bonds1

About (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one

(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one (PubChem CID 90183213) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one
PubChem CID90183213
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one
SMILESCC(C)(C)[C@]1(C#Cc2ccccc2)N=C(c2ccccc2)OC1=O
InChIInChI=1S/C21H19NO2/c1-20(2,3)21(15-14-16-10-6-4-7-11-16)19(23)24-18(22-21)17-12-8-5-9-13-17/h4-13H,1-3H3/t21-/m1/s1
InChIKeyXHBPJJLCHBVEQL-OAQYLSRUSA-N
XLogP3.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one?
The IUPAC name of (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one (CID 90183213) is (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one?
The canonical SMILES for (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one is CC(C)(C)[C@]1(C#Cc2ccccc2)N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one?
The InChIKey is XHBPJJLCHBVEQL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19NO2/c1-20(2,3)21(15-14-16-10-6-4-7-11-16)19(23)24-18(22-21)17-12-8-5-9-13-17/h4-13H,1-3H3/t21-/m1/s1.
What are the key properties of (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one?
(4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one has a molecular weight of 317.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-tert-butyl-2-phenyl-4-(2-phenylethynyl)-1,3-oxazol-5-one is sourced from PubChem (CID 90183213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).