4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C27H24ClNO5 — CID 2911184

About 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2911184) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 2911184
• Molecular Formula: C27H24ClNO5
• Molecular Weight: 477.94 g/mol
• Exact Mass: 477.13
• IUPAC Name: 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: CCOc1cc(C=C2N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C27H24ClNO5/c1-3-31-25-17-19(16-23-27(30)34-26(29-23)20-7-5-4-6-8-20)9-12-24(25)33-14-13-32-21-10-11-22(28)18(2)15-21/h4-12,15-17H,3,13-14H2,1-2H3
• InChIKey: QUZOCCOVCZGDAB-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.94
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2911184) is 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

What is the SMILES notation for 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The canonical SMILES for 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is CCOc1cc(C=C2N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Cl)c(C)c1.

What is the InChIKey of 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is QUZOCCOVCZGDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO5/c1-3-31-25-17-19(16-23-27(30)34-26(29-23)20-7-5-4-6-8-20)9-12-24(25)33-14-13-32-21-10-11-22(28)18(2)15-21/h4-12,15-17H,3,13-14H2,1-2H3.

What are the key properties of 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 477.94 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2911184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).