(4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

C20H11BrClNO3 — CID 5369590

IUPAC(4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2ccc(Br)cc2Cl)o1
InChIInChI=1S/C20H11BrClNO3/c21-13-6-8-15(16(22)10-13)18-9-7-14(25-18)11-17-20(24)26-19(23-17)12-4-2-1-3-5-12/h1-11H/b17-11+
InChIKeyIKTXWQQRELEMCS-GZTJUZNOSA-N
MW428.67 g/mol
LogP5.71
Rot. Bonds3

About (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 5369590) has the molecular formula C20H11BrClNO3 and a molecular weight of 428.67 g/mol. Its IUPAC name is (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID5369590
Molecular FormulaC20H11BrClNO3
Molecular Weight428.67 g/mol
Exact Mass426.96
IUPAC Name(4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2ccc(Br)cc2Cl)o1
InChIInChI=1S/C20H11BrClNO3/c21-13-6-8-15(16(22)10-13)18-9-7-14(25-18)11-17-20(24)26-19(23-17)12-4-2-1-3-5-12/h1-11H/b17-11+
InChIKeyIKTXWQQRELEMCS-GZTJUZNOSA-N
XLogP5.71
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3585390
(4Z)-4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663628
4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 1296712
(4Z)-4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670552
4-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 1353871
4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-(3-nitrophenyl)-1,3-oxazol-5-one
CID 3570760
4-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 3926020
(4Z)-2-(3-bromophenyl)-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 19669686
(4Z)-4-[[5-(2-methoxyphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 916385
4-[[5-(4-methylphenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 876248
(4Z)-4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670849
(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6104686

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 5369590) is (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is O=C1OC(c2ccccc2)=N/C1=C/c1ccc(-c2ccc(Br)cc2Cl)o1.
What is the InChIKey of (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is IKTXWQQRELEMCS-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H11BrClNO3/c21-13-6-8-15(16(22)10-13)18-9-7-14(25-18)11-17-20(24)26-19(23-17)12-4-2-1-3-5-12/h1-11H/b17-11+.
What are the key properties of (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 428.67 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 5369590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).