4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one

C18H10BrCl2NO2 — CID 4216674

IUPAC4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2cccc(Cl)c2Cl)=NC1=Cc1cccc(Br)c1
InChIInChI=1S/C18H10BrCl2NO2/c19-13-5-1-3-11(9-13)10-15-18(23)24-16(22-15)8-7-12-4-2-6-14(20)17(12)21/h1-10H
InChIKeySWPOCAUYZXYMTK-UHFFFAOYSA-N
MW423.09 g/mol
LogP5.77
Rot. Bonds3

About 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one

4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one (PubChem CID 4216674) has the molecular formula C18H10BrCl2NO2 and a molecular weight of 423.09 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
PubChem CID4216674
Molecular FormulaC18H10BrCl2NO2
Molecular Weight423.09 g/mol
Exact Mass420.93
IUPAC Name4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
SMILESO=C1OC(C=Cc2cccc(Cl)c2Cl)=NC1=Cc1cccc(Br)c1
InChIInChI=1S/C18H10BrCl2NO2/c19-13-5-1-3-11(9-13)10-15-18(23)24-16(22-15)8-7-12-4-2-6-14(20)17(12)21/h1-10H
InChIKeySWPOCAUYZXYMTK-UHFFFAOYSA-N
XLogP5.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.09
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 4216673
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(2,3-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6260137
[5-[(Z)-[2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 45105493
(4Z)-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-4-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-oxazol-5-one
CID 6143201
(4E)-4-[(1-acetylindol-2-yl)methylidene]-2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one
CID 6083082
2-[2-(2,4-dichlorophenyl)ethenyl]-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 5185948
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
4-[(4-bromophenyl)methylidene]-2-[(E)-2-(2-methoxyphenyl)ethenyl]-1,3-oxazol-5-one
CID 6990000
(4E)-2-[(E)-2-(4-chlorophenyl)ethenyl]-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 6534113
4-[(3-chlorophenyl)methylidene]-2-(2,3-dichlorophenyl)-1,3-oxazol-5-one
CID 3938845
4-[(3-bromophenyl)methylidene]-2-(2-chloro-4-methoxyphenyl)-1,3-oxazol-5-one
CID 3585246
4-[(3-chlorophenyl)methylidene]-2-[2-(3-nitrophenyl)ethenyl]-1,3-oxazol-5-one
CID 3689104

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one (CID 4216674) is 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one is O=C1OC(C=Cc2cccc(Cl)c2Cl)=NC1=Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
The InChIKey is SWPOCAUYZXYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrCl2NO2/c19-13-5-1-3-11(9-13)10-15-18(23)24-16(22-15)8-7-12-4-2-6-14(20)17(12)21/h1-10H.
What are the key properties of 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one?
4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one has a molecular weight of 423.09 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylidene]-2-[2-(2,3-dichlorophenyl)ethenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 4216674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).