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

C26H22ClNO5 — CID 3488822

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

4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (PubChem CID 3488822) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• PubChem CID: 3488822
• Molecular Formula: C26H22ClNO5
• Molecular Weight: 463.92 g/mol
• Exact Mass: 463.12
• IUPAC Name: 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1ccc(C2=NC(=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C26H22ClNO5/c1-3-31-21-11-7-19(8-12-21)25-28-22(26(29)33-25)14-18-6-13-23(24(15-18)30-2)32-16-17-4-9-20(27)10-5-17/h4-15H,3,16H2,1-2H3
• InChIKey: OJTJAIMABRBGSI-UHFFFAOYSA-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 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one (CID 3488822) is 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is CCOc1ccc(C2=NC(=Cc3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1.

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

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

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

4-[[4-[(4-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 4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3488822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).