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

C26H22ClNO5 — CID 3518799

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

4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3518799) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 3518799
• Molecular Formula: C26H22ClNO5
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.12
• IUPAC Name: 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: COc1cc(C=C2N=C(c3ccccc3)OC2=O)ccc1OCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C26H22ClNO5/c1-17-14-20(9-10-21(17)27)31-12-13-32-23-11-8-18(16-24(23)30-2)15-22-26(29)33-25(28-22)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3
• InChIKey: WWNXTSVRMCEASG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.92
LogP ≤ 5	5.46
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-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 3518799) is 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cc(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-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is WWNXTSVRMCEASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-17-14-20(9-10-21(17)27)31-12-13-32-23-11-8-18(16-24(23)30-2)15-22-26(29)33-25(28-22)19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3.

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

4-[[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 463.92 g/mol, XLogP of 5.46, 8 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-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3518799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).