4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one

C26H21BrN2O6 — CID 5081901

About 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one

4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 5081901) has the molecular formula C26H21BrN2O6 and a molecular weight of 537.37 g/mol. Its IUPAC name is 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 5081901
• Molecular Formula: C26H21BrN2O6
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.06
• IUPAC Name: 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C26H21BrN2O6/c1-15-4-7-17(8-5-15)14-34-24-20(27)10-18(12-23(24)33-3)11-21-26(30)35-25(28-21)19-9-6-16(2)22(13-19)29(31)32/h4-13H,14H2,1-3H3
• InChIKey: AQQVOZJSCDHCPG-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 5081901) is 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1ccc(C)cc1.

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

The InChIKey is AQQVOZJSCDHCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O6/c1-15-4-7-17(8-5-15)14-34-24-20(27)10-18(12-23(24)33-3)11-21-26(30)35-25(28-21)19-9-6-16(2)22(13-19)29(31)32/h4-13H,14H2,1-3H3.

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

4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 537.37 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5081901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).