4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

C17H13NO2 — CID 2731014

IUPAC4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C17H13NO2/c1-12-7-9-13(10-8-12)11-15-17(19)20-16(18-15)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyIFRAFVGTPWYBBQ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.34
Rot. Bonds2

About 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2731014) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID2731014
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C17H13NO2/c1-12-7-9-13(10-8-12)11-15-17(19)20-16(18-15)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyIFRAFVGTPWYBBQ-UHFFFAOYSA-N
XLogP3.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.34
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-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2731014) is 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is Cc1ccc(C=C2N=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is IFRAFVGTPWYBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-12-7-9-13(10-8-12)11-15-17(19)20-16(18-15)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 263.30 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2731014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).