(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one

C20H16BrClINO4 — CID 19671069

About (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19671069) has the molecular formula C20H16BrClINO4 and a molecular weight of 576.61 g/mol. Its IUPAC name is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19671069
• Molecular Formula: C20H16BrClINO4
• Molecular Weight: 576.61 g/mol
• Exact Mass: 574.90
• IUPAC Name: (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Cl)c1OCC
• InChI: InChI=1S/C20H16BrClINO4/c1-3-26-17-9-11(7-14(22)18(17)27-4-2)8-16-20(25)28-19(24-16)12-5-6-15(23)13(21)10-12/h5-10H,3-4H2,1-2H3/b16-8-
• InChIKey: WCZRYZZFANMSHE-PXNMLYILSA-N
• XLogP: 5.85
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	5.85
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-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19671069) is (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc(I)c(Br)c3)OC2=O)cc(Cl)c1OCC.

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

The InChIKey is WCZRYZZFANMSHE-PXNMLYILSA-N. The full InChI is InChI=1S/C20H16BrClINO4/c1-3-26-17-9-11(7-14(22)18(17)27-4-2)8-16-20(25)28-19(24-16)12-5-6-15(23)13(21)10-12/h5-10H,3-4H2,1-2H3/b16-8-.

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

(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 576.61 g/mol, XLogP of 5.85, 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-chloro-4,5-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19671069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).