4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one

C13H13NO2 — CID 54325415

IUPAC4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one
SMILESCCC(C)=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H13NO2/c1-3-9(2)11-13(15)16-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeySUOLWWYAEIYNRG-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.67
Rot. Bonds2

About 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one

4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one (PubChem CID 54325415) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one
PubChem CID54325415
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one
SMILESCCC(C)=C1N=C(c2ccccc2)OC1=O
InChIInChI=1S/C13H13NO2/c1-3-9(2)11-13(15)16-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
InChIKeySUOLWWYAEIYNRG-UHFFFAOYSA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one (CID 54325415) is 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one is CCC(C)=C1N=C(c2ccccc2)OC1=O.
What is the InChIKey of 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one?
The InChIKey is SUOLWWYAEIYNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-9(2)11-13(15)16-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3.
What are the key properties of 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one?
4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one has a molecular weight of 215.25 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylidene-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 54325415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).