(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

C26H21BrINO4 — CID 19671824

About (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19671824) has the molecular formula C26H21BrINO4 and a molecular weight of 618.27 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19671824
• Molecular Formula: C26H21BrINO4
• Molecular Weight: 618.27 g/mol
• Exact Mass: 616.97
• IUPAC Name: (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OCc1ccccc1Br
• InChI: InChI=1S/C26H21BrINO4/c1-3-31-24-14-17(8-11-23(24)32-15-19-6-4-5-7-20(19)27)13-22-26(30)33-25(29-22)18-9-10-21(28)16(2)12-18/h4-14H,3,15H2,1-2H3/b22-13-
• InChIKey: YHQXJBBJOXLQFM-XKZIYDEJSA-N
• XLogP: 6.68
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.27
LogP ≤ 5	6.68
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-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one (CID 19671824) is (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)c(C)c3)OC2=O)ccc1OCc1ccccc1Br.

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

The InChIKey is YHQXJBBJOXLQFM-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H21BrINO4/c1-3-31-24-14-17(8-11-23(24)32-15-19-6-4-5-7-20(19)27)13-22-26(30)33-25(29-22)18-9-10-21(28)16(2)12-18/h4-14H,3,15H2,1-2H3/b22-13-.

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

(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 618.27 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).