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

C25H18BrIN2O6 — CID 19670801

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19670801) has the molecular formula C25H18BrIN2O6 and a molecular weight of 649.24 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670801
• Molecular Formula: C25H18BrIN2O6
• Molecular Weight: 649.24 g/mol
• Exact Mass: 647.94
• IUPAC Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18BrIN2O6/c1-2-33-22-13-16(12-21-25(30)35-24(28-21)17-6-8-18(27)9-7-17)11-20(26)23(22)34-14-15-4-3-5-19(10-15)29(31)32/h3-13H,2,14H2,1H3/b21-12-
• InChIKey: RQDIXQYXBIGOLO-MTJSOVHGSA-N
• XLogP: 6.28
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.24
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 19670801) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1.

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

The InChIKey is RQDIXQYXBIGOLO-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H18BrIN2O6/c1-2-33-22-13-16(12-21-25(30)35-24(28-21)17-6-8-18(27)9-7-17)11-20(26)23(22)34-14-15-4-3-5-19(10-15)29(31)32/h3-13H,2,14H2,1H3/b21-12-.

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 649.24 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).