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

C24H15BrI3NO4 — CID 19671310

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19671310) has the molecular formula C24H15BrI3NO4 and a molecular weight of 842.00 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671310
• Molecular Formula: C24H15BrI3NO4
• Molecular Weight: 842.00 g/mol
• Exact Mass: 840.73
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(I)c1OCc1ccccc1I
• InChI: InChI=1S/C24H15BrI3NO4/c1-31-21-10-13(8-19(28)22(21)32-12-15-4-2-3-5-17(15)26)9-20-24(30)33-23(29-20)14-6-7-18(27)16(25)11-14/h2-11H,12H2,1H3/b20-9-
• InChIKey: CORHUVNMLMSYGU-UKWGHVSLSA-N
• XLogP: 7.20
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.00
LogP ≤ 5	7.20
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)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 19671310) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(I)c1OCc1ccccc1I.

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

The InChIKey is CORHUVNMLMSYGU-UKWGHVSLSA-N. The full InChI is InChI=1S/C24H15BrI3NO4/c1-31-21-10-13(8-19(28)22(21)32-12-15-4-2-3-5-17(15)26)9-20-24(30)33-23(29-20)14-6-7-18(27)16(25)11-14/h2-11H,12H2,1H3/b20-9-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 842.00 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-bromo-4-iodophenyl)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).