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

C25H20ClNO4 — CID 5027561

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

4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 5027561) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 5027561
• Molecular Formula: C25H20ClNO4
• Molecular Weight: 433.89 g/mol
• Exact Mass: 433.11
• IUPAC Name: 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: Cc1cc(OCCOc2cccc(C=C3N=C(c4ccccc4)OC3=O)c2)ccc1Cl
• InChI: InChI=1S/C25H20ClNO4/c1-17-14-21(10-11-22(17)26)30-13-12-29-20-9-5-6-18(15-20)16-23-25(28)31-24(27-23)19-7-3-2-4-8-19/h2-11,14-16H,12-13H2,1H3
• InChIKey: MRNWPBANGZZLPL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.89
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 5027561) is 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is Cc1cc(OCCOc2cccc(C=C3N=C(c4ccccc4)OC3=O)c2)ccc1Cl.

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

The InChIKey is MRNWPBANGZZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-17-14-21(10-11-22(17)26)30-13-12-29-20-9-5-6-18(15-20)16-23-25(28)31-24(27-23)19-7-3-2-4-8-19/h2-11,14-16H,12-13H2,1H3.

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

4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 433.89 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 5027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).