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

C12H11NO2 — CID 718659

IUPAC(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(C)cc1
InChIInChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-7+
InChIKeyYXVQOTXQCWJCNJ-YRNVUSSQSA-N
MW201.22 g/mol
LogP2.31
Rot. Bonds1

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

(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one (PubChem CID 718659) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
PubChem CID718659
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C/c1ccc(C)cc1
InChIInChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-7+
InChIKeyYXVQOTXQCWJCNJ-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': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-fluorophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6139821
(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5285609
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
(4Z)-3-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 46704199
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5121650
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 1047667
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5436815
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one (CID 718659) is (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1ccc(C)cc1.
What is the InChIKey of (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
The InChIKey is YXVQOTXQCWJCNJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-7+.
What are the key properties of (4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one?
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-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)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 718659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).