2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one

C21H13ClINO3 — CID 3095622

About 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one

2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 3095622) has the molecular formula C21H13ClINO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 3095622
• Molecular Formula: C21H13ClINO3
• Molecular Weight: 489.70 g/mol
• Exact Mass: 488.96
• IUPAC Name: 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
• SMILES: COc1ccc2ccccc2c1C=C1N=C(c2cc(I)ccc2Cl)OC1=O
• InChI: InChI=1S/C21H13ClINO3/c1-26-19-9-6-12-4-2-3-5-14(12)15(19)11-18-21(25)27-20(24-18)16-10-13(23)7-8-17(16)22/h2-11H,1H3
• InChIKey: HWYUDTGCUWMEJV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.45
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 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one (CID 3095622) is 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one is COc1ccc2ccccc2c1C=C1N=C(c2cc(I)ccc2Cl)OC1=O.

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

The InChIKey is HWYUDTGCUWMEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClINO3/c1-26-19-9-6-12-4-2-3-5-14(12)15(19)11-18-21(25)27-20(24-18)16-10-13(23)7-8-17(16)22/h2-11H,1H3.

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

2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 489.70 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-5-iodophenyl)-4-[(2-methoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3095622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).