(4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C24H15Br2ClN2O5 — CID 19673241

About (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19673241) has the molecular formula C24H15Br2ClN2O5 and a molecular weight of 606.65 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19673241
• Molecular Formula: C24H15Br2ClN2O5
• Molecular Weight: 606.65 g/mol
• Exact Mass: 603.90
• IUPAC Name: (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: Cc1ccc(C2=N/C(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)C(=O)O2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C24H15Br2ClN2O5/c1-13-6-7-15(11-21(13)29(31)32)23-28-20(24(30)34-23)10-14-8-17(25)22(18(26)9-14)33-12-16-4-2-3-5-19(16)27/h2-11H,12H2,1H3/b20-10-
• InChIKey: BIOJJXWIURAOLF-JMIUGGIZSA-N
• XLogP: 7.01
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19673241) is (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)C(=O)O2)cc1[N+](=O)[O-].

What is the InChIKey of (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is BIOJJXWIURAOLF-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H15Br2ClN2O5/c1-13-6-7-15(11-21(13)29(31)32)23-28-20(24(30)34-23)10-14-8-17(25)22(18(26)9-14)33-12-16-4-2-3-5-19(16)27/h2-11H,12H2,1H3/b20-10-.

What are the key properties of (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

(4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 606.65 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19673241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).