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

C26H21ClINO4 — CID 5293745

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

(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 5293745) has the molecular formula C26H21ClINO4 and a molecular weight of 573.81 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 5293745
• Molecular Formula: C26H21ClINO4
• Molecular Weight: 573.81 g/mol
• Exact Mass: 573.02
• IUPAC Name: (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(C)c(I)c3)OC2=O)ccc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C26H21ClINO4/c1-3-31-24-13-17(8-10-23(24)32-15-18-5-4-6-20(27)11-18)12-22-26(30)33-25(29-22)19-9-7-16(2)21(28)14-19/h4-14H,3,15H2,1-2H3/b22-12-
• InChIKey: PHMGJSQEFYKSLO-UUYOSTAYSA-N
• XLogP: 6.58
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.81
LogP ≤ 5	6.58
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-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one (CID 5293745) is (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(C)c(I)c3)OC2=O)ccc1OCc1cccc(Cl)c1.

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

The InChIKey is PHMGJSQEFYKSLO-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H21ClINO4/c1-3-31-24-13-17(8-10-23(24)32-15-18-5-4-6-20(27)11-18)12-22-26(30)33-25(29-22)19-9-7-16(2)21(28)14-19/h4-14H,3,15H2,1-2H3/b22-12-.

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

(4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 573.81 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3-iodo-4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 5293745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).