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

C26H20BrClN2O6 — CID 3454233

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

4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 3454233) has the molecular formula C26H20BrClN2O6 and a molecular weight of 571.81 g/mol. Its IUPAC name is 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 3454233
• Molecular Formula: C26H20BrClN2O6
• Molecular Weight: 571.81 g/mol
• Exact Mass: 570.02
• IUPAC Name: 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C26H20BrClN2O6/c1-3-34-23-12-17(10-19(27)24(23)35-14-16-6-4-5-15(2)9-16)11-21-26(31)36-25(29-21)18-7-8-20(28)22(13-18)30(32)33/h4-13H,3,14H2,1-2H3
• InChIKey: DKQFAMJNDRGFIJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	6.64
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-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (CID 3454233) is 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OCc1cccc(C)c1.

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

The InChIKey is DKQFAMJNDRGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClN2O6/c1-3-34-23-12-17(10-19(27)24(23)35-14-16-6-4-5-15(2)9-16)11-21-26(31)36-25(29-21)18-7-8-20(28)22(13-18)30(32)33/h4-13H,3,14H2,1-2H3.

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

4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 571.81 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3454233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).