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

C25H20INO4 — CID 19663654

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

(4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 19663654) has the molecular formula C25H20INO4 and a molecular weight of 525.34 g/mol. Its IUPAC name is (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 19663654
• Molecular Formula: C25H20INO4
• Molecular Weight: 525.34 g/mol
• Exact Mass: 525.04
• IUPAC Name: (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCc1ccccc1C
• InChI: InChI=1S/C25H20INO4/c1-16-8-6-7-11-19(16)15-30-23-20(26)12-17(14-22(23)29-2)13-21-25(28)31-24(27-21)18-9-4-3-5-10-18/h3-14H,15H2,1-2H3/b21-13-
• InChIKey: GHMKSSNZFVVTHF-BKUYFWCQSA-N
• XLogP: 5.53
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.34
LogP ≤ 5	5.53
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-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 19663654) is (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(I)c1OCc1ccccc1C.

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

The InChIKey is GHMKSSNZFVVTHF-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H20INO4/c1-16-8-6-7-11-19(16)15-30-23-20(26)12-17(14-22(23)29-2)13-21-25(28)31-24(27-21)18-9-4-3-5-10-18/h3-14H,15H2,1-2H3/b21-13-.

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

(4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 525.34 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 19663654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).