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

C25H18I3NO3 — CID 19671687

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

(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671687) has the molecular formula C25H18I3NO3 and a molecular weight of 761.13 g/mol. Its IUPAC name is (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671687
• Molecular Formula: C25H18I3NO3
• Molecular Weight: 761.13 g/mol
• Exact Mass: 760.84
• IUPAC Name: (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: Cc1cc(C2=N/C(=C\c3cc(I)c(OCc4ccccc4C)c(I)c3)C(=O)O2)ccc1I
• InChI: InChI=1S/C25H18I3NO3/c1-14-5-3-4-6-18(14)13-31-23-20(27)10-16(11-21(23)28)12-22-25(30)32-24(29-22)17-7-8-19(26)15(2)9-17/h3-12H,13H2,1-2H3/b22-12-
• InChIKey: XQIVKFGIGIOLMU-UUYOSTAYSA-N
• XLogP: 7.04
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.13
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671687) is (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cc(I)c(OCc4ccccc4C)c(I)c3)C(=O)O2)ccc1I.

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

The InChIKey is XQIVKFGIGIOLMU-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H18I3NO3/c1-14-5-3-4-6-18(14)13-31-23-20(27)10-16(11-21(23)28)12-22-25(30)32-24(29-22)17-7-8-19(26)15(2)9-17/h3-12H,13H2,1-2H3/b22-12-.

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

(4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 761.13 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-diiodo-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).