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

C13H13NO4 — CID 5394887

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(C)OC2=O)cc1OC
InChIInChI=1S/C13H13NO4/c1-8-14-10(13(15)18-8)6-9-4-5-11(16-2)12(7-9)17-3/h4-7H,1-3H3/b10-6-
InChIKeyABAKBSGPUNJZIZ-POHAHGRESA-N
MW247.25 g/mol
LogP2.02
Rot. Bonds3

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

(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 5394887) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID5394887
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(C)OC2=O)cc1OC
InChIInChI=1S/C13H13NO4/c1-8-14-10(13(15)18-8)6-9-4-5-11(16-2)12(7-9)17-3/h4-7H,1-3H3/b10-6-
InChIKeyABAKBSGPUNJZIZ-POHAHGRESA-N
XLogP2.02
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-((3-(Acetyloxy)-4-methoxyphenyl)methylene)-2-methyl-5(4H)-oxazolone
CID 5363971
Acetic acid 2-methoxy-4-(5-oxo-2-phenyl-oxazol-4-ylidenemethyl)-phenyl ester
CID 695240
3,4-Dimethoxycinnamic acid methyl ester
CID 766745
4-(4-Methoxybenzylidene)-2-phenyl-2-oxazolin-5-one
CID 689546
2-Phenyl-4-piperonylidene-2-oxazolin-5-one
CID 1549879
5(4H)-Oxazolone, 4-[(4-methoxyphenyl)methylene]-2-methyl-
CID 1550410
2-Methyl-4-(3,4,5-trimethoxy-benzylidene)-4H-oxazol-5-one
CID 1712853
4-(4-Benzyloxy-3-methoxy-benzylidene)-2-phenyl-4H-oxazol-5-one
CID 1520953
4-(3,4-dimethoxybenzylidene)-2-(methylthio)-1,3-thiazol-5(4H)-one
CID 750722
(4Z)-4-benzylidene-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5(4H)-one
CID 1712682
4-(3-bromo-4-butoxy-5-ethoxybenzylidene)-2-methyl-1,3-oxazol-5(4H)-one
CID 1807307
(4E)-2-Cyclohexyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 5953249

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one (CID 5394887) is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is ABAKBSGPUNJZIZ-POHAHGRESA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-14-10(13(15)18-8)6-9-4-5-11(16-2)12(7-9)17-3/h4-7H,1-3H3/b10-6-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one?
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 247.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 5394887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).