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

C26H22INO4 — CID 19670585

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

(4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19670585) has the molecular formula C26H22INO4 and a molecular weight of 539.37 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19670585
• Molecular Formula: C26H22INO4
• Molecular Weight: 539.37 g/mol
• Exact Mass: 539.06
• IUPAC Name: (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)ccc1OCc1ccccc1C
• InChI: InChI=1S/C26H22INO4/c1-3-30-24-15-18(8-13-23(24)31-16-20-7-5-4-6-17(20)2)14-22-26(29)32-25(28-22)19-9-11-21(27)12-10-19/h4-15H,3,16H2,1-2H3/b22-14-
• InChIKey: JHWWURIWZCJLRN-HMAPJEAMSA-N
• XLogP: 5.92
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.37
LogP ≤ 5	5.92
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-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one (CID 19670585) is (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)ccc1OCc1ccccc1C.

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

The InChIKey is JHWWURIWZCJLRN-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H22INO4/c1-3-30-24-15-18(8-13-23(24)31-16-20-7-5-4-6-17(20)2)14-22-26(29)32-25(28-22)19-9-11-21(27)12-10-19/h4-15H,3,16H2,1-2H3/b22-14-.

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

(4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 539.37 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19670585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).