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

C26H20BrIN2O6 — CID 19667001

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19667001) has the molecular formula C26H20BrIN2O6 and a molecular weight of 663.26 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19667001
• Molecular Formula: C26H20BrIN2O6
• Molecular Weight: 663.26 g/mol
• Exact Mass: 661.95
• IUPAC Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Br)c1OCc1cccc(I)c1
• InChI: InChI=1S/C26H20BrIN2O6/c1-3-34-23-13-17(11-20(27)24(23)35-14-16-6-4-7-18(28)10-16)12-21-26(31)36-25(29-21)19-8-5-9-22(15(19)2)30(32)33/h4-13H,3,14H2,1-2H3/b21-12-
• InChIKey: WEASKRHOAOTBSC-MTJSOVHGSA-N
• XLogP: 6.59
• 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	663.26
LogP ≤ 5	6.59
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-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19667001) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3cccc([N+](=O)[O-])c3C)OC2=O)cc(Br)c1OCc1cccc(I)c1.

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

The InChIKey is WEASKRHOAOTBSC-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H20BrIN2O6/c1-3-34-23-13-17(11-20(27)24(23)35-14-16-6-4-7-18(28)10-16)12-21-26(31)36-25(29-21)19-8-5-9-22(15(19)2)30(32)33/h4-13H,3,14H2,1-2H3/b21-12-.

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 663.26 g/mol, XLogP of 6.59, 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-iodophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).