(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

C26H22ClNO5 — CID 2491085

About (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one

(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 2491085) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• PubChem CID: 2491085
• Molecular Formula: C26H22ClNO5
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.12
• IUPAC Name: (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C26H22ClNO5/c1-3-31-20-11-9-18(10-12-20)25-28-22(26(29)33-25)14-17-8-13-23(24(15-17)30-2)32-16-19-6-4-5-7-21(19)27/h4-15H,3,16H2,1-2H3/b22-14+
• InChIKey: UIAGEIGRZAOVMX-HYARGMPZSA-N
• XLogP: 5.67
• 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	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 2491085) is (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=N/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)O2)cc1.

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

The InChIKey is UIAGEIGRZAOVMX-HYARGMPZSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-3-31-20-11-9-18(10-12-20)25-28-22(26(29)33-25)14-17-8-13-23(24(15-17)30-2)32-16-19-6-4-5-7-21(19)27/h4-15H,3,16H2,1-2H3/b22-14+.

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

(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one has a molecular weight of 463.92 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2491085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).