(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one

C21H13BrClNO4 — CID 139254296

About (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one

(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one (PubChem CID 139254296) has the molecular formula C21H13BrClNO4 and a molecular weight of 458.70 g/mol. Its IUPAC name is (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one
• PubChem CID: 139254296
• Molecular Formula: C21H13BrClNO4
• Molecular Weight: 458.70 g/mol
• Exact Mass: 456.97
• IUPAC Name: (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one
• SMILES: COc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3cccc(Br)c3)o2)cc1Cl
• InChI: InChI=1S/C21H13BrClNO4/c1-26-19-7-5-12(10-17(19)23)18-8-6-15(27-18)11-16-20(24-28-21(16)25)13-3-2-4-14(22)9-13/h2-11H,1H3/b16-11-
• InChIKey: YZRXFLKQFGZJTG-WJDWOHSUSA-N
• XLogP: 5.72
• TPSA: 61.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.70
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one?

The IUPAC name of (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one (CID 139254296) is (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one.

What is the SMILES notation for (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one?

The canonical SMILES for (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one is COc1ccc(-c2ccc(/C=C3\C(=O)ON=C3c3cccc(Br)c3)o2)cc1Cl.

What is the InChIKey of (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one?

The InChIKey is YZRXFLKQFGZJTG-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H13BrClNO4/c1-26-19-7-5-12(10-17(19)23)18-8-6-15(27-18)11-16-20(24-28-21(16)25)13-3-2-4-14(22)9-13/h2-11H,1H3/b16-11-.

What are the key properties of (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one?

(4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one has a molecular weight of 458.70 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-3-(3-bromophenyl)-4-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 139254296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).