(4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C28H27NO4 — CID 2266799

About (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2266799) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 2266799
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
• InChI: InChI=1S/C28H27NO4/c1-3-20(2)24-11-7-8-12-26(24)32-18-17-31-23-15-13-21(14-16-23)19-25-28(30)33-27(29-25)22-9-5-4-6-10-22/h4-16,19-20H,3,17-18H2,1-2H3/b25-19+/t20-/m1/s1
• InChIKey: YDSCZDWVNSEKOM-GBDYGOOCSA-N
• XLogP: 6.00
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2266799) is (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The canonical SMILES for (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is CC[C@@H](C)c1ccccc1OCCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1.

What is the InChIKey of (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is YDSCZDWVNSEKOM-GBDYGOOCSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-20(2)24-11-7-8-12-26(24)32-18-17-31-23-15-13-21(14-16-23)19-25-28(30)33-27(29-25)22-9-5-4-6-10-22/h4-16,19-20H,3,17-18H2,1-2H3/b25-19+/t20-/m1/s1.

What are the key properties of (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

(4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 441.53 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2266799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).