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

C27H25NO5 — CID 6084787

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

(4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 6084787) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 6084787
• Molecular Formula: C27H25NO5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.17
• IUPAC Name: (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: COc1cc(C)ccc1OCCOc1ccc(C)cc1/C=C1/N=C(c2ccccc2)OC1=O
• InChI: InChI=1S/C27H25NO5/c1-18-9-11-23(31-13-14-32-24-12-10-19(2)16-25(24)30-3)21(15-18)17-22-27(29)33-26(28-22)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3/b22-17+
• InChIKey: DCTCAXHMBSIWEU-OQKWZONESA-N
• XLogP: 5.11
• 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	443.50
LogP ≤ 5	5.11
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 (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 6084787) is (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cc(C)ccc1OCCOc1ccc(C)cc1/C=C1/N=C(c2ccccc2)OC1=O.

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

The InChIKey is DCTCAXHMBSIWEU-OQKWZONESA-N. The full InChI is InChI=1S/C27H25NO5/c1-18-9-11-23(31-13-14-32-24-12-10-19(2)16-25(24)30-3)21(15-18)17-22-27(29)33-26(28-22)20-7-5-4-6-8-20/h4-12,15-17H,13-14H2,1-3H3/b22-17+.

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

(4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 443.50 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 6084787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).