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

C25H17Br3INO4 — CID 19671260

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

(4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one (PubChem CID 19671260) has the molecular formula C25H17Br3INO4 and a molecular weight of 762.03 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
• PubChem CID: 19671260
• Molecular Formula: C25H17Br3INO4
• Molecular Weight: 762.03 g/mol
• Exact Mass: 758.78
• IUPAC Name: (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Br)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C25H17Br3INO4/c1-2-32-22-11-15(9-19(28)23(22)33-13-14-4-3-5-17(26)8-14)10-21-25(31)34-24(30-21)16-6-7-20(29)18(27)12-16/h3-12H,2,13H2,1H3/b21-10-
• InChIKey: OTQMOMKKTRNYJB-FBHDLOMBSA-N
• XLogP: 7.90
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.03
LogP ≤ 5	7.90
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-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one (CID 19671260) is (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Br)c1OCc1cccc(Br)c1.

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

The InChIKey is OTQMOMKKTRNYJB-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H17Br3INO4/c1-2-32-22-11-15(9-19(28)23(22)33-13-14-4-3-5-17(26)8-14)10-21-25(31)34-24(30-21)16-6-7-20(29)18(27)12-16/h3-12H,2,13H2,1H3/b21-10-.

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

(4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one has a molecular weight of 762.03 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2-(3-bromo-4-iodophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19671260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).