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

C25H29NO5 — CID 2436579

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

(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2436579) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 2436579
• Molecular Formula: C25H29NO5
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.20
• IUPAC Name: (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCCCCCOc1ccc(/C=C2/N=C(c3ccc(OCC)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C25H29NO5/c1-4-6-7-8-15-30-22-14-9-18(17-23(22)28-3)16-21-25(27)31-24(26-21)19-10-12-20(13-11-19)29-5-2/h9-14,16-17H,4-8,15H2,1-3H3/b21-16+
• InChIKey: YNOBNSGZJFDXBD-LTGZKZEYSA-N
• XLogP: 5.40
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	5.40
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)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2436579) is (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCCOc1ccc(/C=C2/N=C(c3ccc(OCC)cc3)OC2=O)cc1OC.

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

The InChIKey is YNOBNSGZJFDXBD-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-6-7-8-15-30-22-14-9-18(17-23(22)28-3)16-21-25(27)31-24(26-21)19-10-12-20(13-11-19)29-5-2/h9-14,16-17H,4-8,15H2,1-3H3/b21-16+.

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

(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 423.51 g/mol, XLogP of 5.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2436579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).