(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one

C13H11NO3 — CID 142723384

IUPAC(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1
InChIInChI=1S/C13H11NO3/c1-8(15)11-5-3-10(4-6-11)7-12-13(16)17-9(2)14-12/h3-7H,1-2H3/b12-7-
InChIKeyGNEXFYPCUFLOBD-GHXNOFRVSA-N
MW229.23 g/mol
LogP2.21
Rot. Bonds2

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

(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 142723384) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID142723384
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1
InChIInChI=1S/C13H11NO3/c1-8(15)11-5-3-10(4-6-11)7-12-13(16)17-9(2)14-12/h3-7H,1-2H3/b12-7-
InChIKeyGNEXFYPCUFLOBD-GHXNOFRVSA-N
XLogP2.21
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-fluorophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 2306688
(4Z)-4-[(4-iodophenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 19663963
[4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methyl acetate
CID 68846908
(4E)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 108935930
(4Z)-2-methyl-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 13428199
2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 69224625
(4Z)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376221
2-methyl-4-[[3-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 5060859
(4E)-2-methyl-4-[[3-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl]methylidene]-1,3-oxazol-5-one
CID 2376219
(4Z)-2-methyl-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5388015
ethyl 2-[4-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6380447
2-methyl-4-(thiophen-3-ylmethylidene)-1,3-oxazol-5-one
CID 832356

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 142723384) is (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is CC(=O)c1ccc(/C=C2\N=C(C)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is GNEXFYPCUFLOBD-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8(15)11-5-3-10(4-6-11)7-12-13(16)17-9(2)14-12/h3-7H,1-2H3/b12-7-.
What are the key properties of (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 229.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-acetylphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 142723384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).