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

C12H11NO2 — CID 2049769

IUPAC(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-12(14)15-9(2)13-11/h3-7H,1-2H3/b11-7+
InChIKeyDRSAXSPSSHVKSE-YRNVUSSQSA-N
MW201.22 g/mol
LogP2.31
Rot. Bonds1

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

(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2049769) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2049769
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC1=N/C(=C/c2ccc(C)cc2)C(=O)O1
InChIInChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-12(14)15-9(2)13-11/h3-7H,1-2H3/b11-7+
InChIKeyDRSAXSPSSHVKSE-YRNVUSSQSA-N
XLogP2.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.31
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 (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 2049769) is (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one is CC1=N/C(=C/c2ccc(C)cc2)C(=O)O1.
What is the InChIKey of (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is DRSAXSPSSHVKSE-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-12(14)15-9(2)13-11/h3-7H,1-2H3/b11-7+.
What are the key properties of (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 201.22 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2049769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).