(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

C29H28INO4 — CID 19668423

About (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668423) has the molecular formula C29H28INO4 and a molecular weight of 581.45 g/mol. Its IUPAC name is (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668423
• Molecular Formula: C29H28INO4
• Molecular Weight: 581.45 g/mol
• Exact Mass: 581.11
• IUPAC Name: (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(I)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C29H28INO4/c1-5-33-26-16-21(14-24(30)27(26)34-17-20-8-6-19(4)7-9-20)15-25-29(32)35-28(31-25)23-12-10-22(11-13-23)18(2)3/h6-16,18H,5,17H2,1-4H3/b25-15-
• InChIKey: YWNWXMRLFZQOEC-MYYYXRDXSA-N
• XLogP: 7.05
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.45
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668423) is (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc(I)c1OCc1ccc(C)cc1.

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

The InChIKey is YWNWXMRLFZQOEC-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H28INO4/c1-5-33-26-16-21(14-24(30)27(26)34-17-20-8-6-19(4)7-9-20)15-25-29(32)35-28(31-25)23-12-10-22(11-13-23)18(2)3/h6-16,18H,5,17H2,1-4H3/b25-15-.

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

(4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 581.45 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).