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

C25H19BrINO4 — CID 19669262

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

(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669262) has the molecular formula C25H19BrINO4 and a molecular weight of 604.24 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669262
• Molecular Formula: C25H19BrINO4
• Molecular Weight: 604.24 g/mol
• Exact Mass: 602.95
• IUPAC Name: (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(I)c1OCc1ccccc1C
• InChI: InChI=1S/C25H19BrINO4/c1-15-7-3-4-8-17(15)14-31-23-20(27)11-16(13-22(23)30-2)12-21-25(29)32-24(28-21)18-9-5-6-10-19(18)26/h3-13H,14H2,1-2H3/b21-12-
• InChIKey: BBYQCZJRTBLQDA-MTJSOVHGSA-N
• XLogP: 6.29
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.24
LogP ≤ 5	6.29
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)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19669262) is (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(I)c1OCc1ccccc1C.

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

The InChIKey is BBYQCZJRTBLQDA-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H19BrINO4/c1-15-7-3-4-8-17(15)14-31-23-20(27)11-16(13-22(23)30-2)12-21-25(29)32-24(28-21)18-9-5-6-10-19(18)26/h3-13H,14H2,1-2H3/b21-12-.

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

(4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 604.24 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-bromophenyl)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).