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

C26H20Br2INO4 — CID 19671151

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19671151) has the molecular formula C26H20Br2INO4 and a molecular weight of 697.16 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19671151
• Molecular Formula: C26H20Br2INO4
• Molecular Weight: 697.16 g/mol
• Exact Mass: 694.88
• IUPAC Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C26H20Br2INO4/c1-3-32-23-12-17(10-20(28)24(23)33-14-16-6-4-5-15(2)9-16)11-22-26(31)34-25(30-22)18-7-8-21(29)19(27)13-18/h4-13H,3,14H2,1-2H3/b22-11-
• InChIKey: KZIWOEGUZMBTRT-JJFYIABZSA-N
• XLogP: 7.45
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.16
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one (CID 19671151) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Br)c1OCc1cccc(C)c1.

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

The InChIKey is KZIWOEGUZMBTRT-JJFYIABZSA-N. The full InChI is InChI=1S/C26H20Br2INO4/c1-3-32-23-12-17(10-20(28)24(23)33-14-16-6-4-5-15(2)9-16)11-22-26(31)34-25(30-22)18-7-8-21(29)19(27)13-18/h4-13H,3,14H2,1-2H3/b22-11-.

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

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 697.16 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).