[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate

C21H15Cl2NO5 — CID 45105493

IUPAC[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C2\N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc1OC(C)=O
InChIInChI=1S/C21H15Cl2NO5/c1-12(25)28-18-11-13(6-8-17(18)27-2)10-16-21(26)29-19(24-16)9-7-14-4-3-5-15(22)20(14)23/h3-11H,1-2H3/b9-7+,16-10-
InChIKeyVUDOEFRRMQBXHQ-TVENYDQUSA-N
MW432.26 g/mol
LogP4.94
Rot. Bonds5

About [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate

[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (PubChem CID 45105493) has the molecular formula C21H15Cl2NO5 and a molecular weight of 432.26 g/mol. Its IUPAC name is [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
PubChem CID45105493
Molecular FormulaC21H15Cl2NO5
Molecular Weight432.26 g/mol
Exact Mass431.03
IUPAC Name[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C2\N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc1OC(C)=O
InChIInChI=1S/C21H15Cl2NO5/c1-12(25)28-18-11-13(6-8-17(18)27-2)10-16-21(26)29-19(24-16)9-7-14-4-3-5-15(22)20(14)23/h3-11H,1-2H3/b9-7+,16-10-
InChIKeyVUDOEFRRMQBXHQ-TVENYDQUSA-N
XLogP4.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.26
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate 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

[2-methoxy-5-[(Z)-[2-[(E)-2-(4-methylphenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6088782
4-[(4-chlorophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 4216673
4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 4216674
[2-bromo-4-[[2-[2-(4-chlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] acetate
CID 5011362
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1080171
[5-[(E)-[2-(2-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1204836
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6260137
(4Z)-2-[(E)-2-(2-methoxyphenyl)ethenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6039777
(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 6083082
(4Z)-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6143201
[2-acetyloxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2687425
[2-acetyloxy-4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 2376209

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate (CID 45105493) is [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C2\N=C(/C=C/c3cccc(Cl)c3Cl)OC2=O)cc1OC(C)=O.
What is the InChIKey of [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
The InChIKey is VUDOEFRRMQBXHQ-TVENYDQUSA-N. The full InChI is InChI=1S/C21H15Cl2NO5/c1-12(25)28-18-11-13(6-8-17(18)27-2)10-16-21(26)29-19(24-16)9-7-14-4-3-5-15(22)20(14)23/h3-11H,1-2H3/b9-7+,16-10-.
What are the key properties of [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate?
[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate has a molecular weight of 432.26 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 45105493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).