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

C23H15BrINO3 — CID 19669393

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

(4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669393) has the molecular formula C23H15BrINO3 and a molecular weight of 560.19 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669393
• Molecular Formula: C23H15BrINO3
• Molecular Weight: 560.19 g/mol
• Exact Mass: 558.93
• IUPAC Name: (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2Br)=N/C1=C\c1cccc(OCc2ccc(I)cc2)c1
• InChI: InChI=1S/C23H15BrINO3/c24-20-7-2-1-6-19(20)22-26-21(23(27)29-22)13-16-4-3-5-18(12-16)28-14-15-8-10-17(25)11-9-15/h1-13H,14H2/b21-13-
• InChIKey: WFRCDMVNOKRHTH-BKUYFWCQSA-N
• XLogP: 5.98
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.19
LogP ≤ 5	5.98
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)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19669393) is (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=N/C1=C\c1cccc(OCc2ccc(I)cc2)c1.

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

The InChIKey is WFRCDMVNOKRHTH-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15BrINO3/c24-20-7-2-1-6-19(20)22-26-21(23(27)29-22)13-16-4-3-5-18(12-16)28-14-15-8-10-17(25)11-9-15/h1-13H,14H2/b21-13-.

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

(4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 560.19 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-bromophenyl)-4-[[3-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).