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

C25H20ClNO4 — CID 56698406

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

(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 56698406) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 56698406
• Molecular Formula: C25H20ClNO4
• Molecular Weight: 433.89 g/mol
• Exact Mass: 433.11
• IUPAC Name: (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H20ClNO4/c1-16-7-10-18(11-8-16)24-27-21(25(28)31-24)13-17-9-12-22(23(14-17)29-2)30-15-19-5-3-4-6-20(19)26/h3-14H,15H2,1-2H3/b21-13+
• InChIKey: NPVPPCXSDYYGHQ-FYJGNVAPSA-N
• XLogP: 5.58
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.89
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 56698406) is (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)ccc1OCc1ccccc1Cl.

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

The InChIKey is NPVPPCXSDYYGHQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-16-7-10-18(11-8-16)24-27-21(25(28)31-24)13-17-9-12-22(23(14-17)29-2)30-15-19-5-3-4-6-20(19)26/h3-14H,15H2,1-2H3/b21-13+.

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

(4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 433.89 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 56698406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).