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

C23H16INO3 — CID 5285822

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

(4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5285822) has the molecular formula C23H16INO3 and a molecular weight of 481.29 g/mol. Its IUPAC name is (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 5285822
• Molecular Formula: C23H16INO3
• Molecular Weight: 481.29 g/mol
• Exact Mass: 481.02
• IUPAC Name: (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C23H16INO3/c24-19-10-8-18(9-11-19)22-25-21(23(26)28-22)14-16-6-12-20(13-7-16)27-15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14-
• InChIKey: SSVMLNJMYDWRQV-STZFKDTASA-N
• XLogP: 5.21
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.29
LogP ≤ 5	5.21
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-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 5285822) is (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is SSVMLNJMYDWRQV-STZFKDTASA-N. The full InChI is InChI=1S/C23H16INO3/c24-19-10-8-18(9-11-19)22-25-21(23(26)28-22)14-16-6-12-20(13-7-16)27-15-17-4-2-1-3-5-17/h1-14H,15H2/b21-14-.

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

(4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 481.29 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(4-iodophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5285822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).