(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one

C16H9BrClNO2 — CID 2302615

IUPAC(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccccc1Cl
InChIInChI=1S/C16H9BrClNO2/c17-12-6-3-5-11(8-12)15-19-14(16(20)21-15)9-10-4-1-2-7-13(10)18/h1-9H/b14-9+
InChIKeyPDRVFZSWIRKIIX-NTEUORMPSA-N
MW362.61 g/mol
LogP4.45
Rot. Bonds2

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

(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2302615) has the molecular formula C16H9BrClNO2 and a molecular weight of 362.61 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2302615
Molecular FormulaC16H9BrClNO2
Molecular Weight362.61 g/mol
Exact Mass360.95
IUPAC Name(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccccc1Cl
InChIInChI=1S/C16H9BrClNO2/c17-12-6-3-5-11(8-12)15-19-14(16(20)21-15)9-10-4-1-2-7-13(10)18/h1-9H/b14-9+
InChIKeyPDRVFZSWIRKIIX-NTEUORMPSA-N
XLogP4.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.61
LogP ≤ 54.45
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

(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
CID 76870476
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
(4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 6050333
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
(4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2689849
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4Z)-2-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2180588
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
(4Z)-2-(3-bromophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6519658

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one (CID 2302615) is (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccccc1Cl.
What is the InChIKey of (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is PDRVFZSWIRKIIX-NTEUORMPSA-N. The full InChI is InChI=1S/C16H9BrClNO2/c17-12-6-3-5-11(8-12)15-19-14(16(20)21-15)9-10-4-1-2-7-13(10)18/h1-9H/b14-9+.
What are the key properties of (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 362.61 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2302615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).