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

C12H11NO3 — CID 5386572

IUPAC(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIInChI=1S/C12H11NO3/c1-8-11(12(14)16-13-8)7-9-3-5-10(15-2)6-4-9/h3-7H,1-2H3/b11-7+
InChIKeyBDRUBILCCDSZIW-YRNVUSSQSA-N
MW217.22 g/mol
LogP2.01
Rot. Bonds2

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

(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 5386572) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID5386572
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCOc1ccc(/C=C2/C(=O)ON=C2C)cc1
InChIInChI=1S/C12H11NO3/c1-8-11(12(14)16-13-8)7-9-3-5-10(15-2)6-4-9/h3-7H,1-2H3/b11-7+
InChIKeyBDRUBILCCDSZIW-YRNVUSSQSA-N
XLogP2.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 701594
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 1047667
(4E)-3-methyl-4-[(2,4,6-trimethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 177461741
(4E)-4-[(3-hydroxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 14690428
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 3902892
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135637395
3-(5-chloro-2-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 4998780
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
(4E)-4-[(3-bromophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 6048164
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5121650

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 5386572) is (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is COc1ccc(/C=C2/C(=O)ON=C2C)cc1.
What is the InChIKey of (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is BDRUBILCCDSZIW-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-11(12(14)16-13-8)7-9-3-5-10(15-2)6-4-9/h3-7H,1-2H3/b11-7+.
What are the key properties of (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 217.22 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5386572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).