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

C20H16BrCl2NO4 — CID 19672610

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

(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one (PubChem CID 19672610) has the molecular formula C20H16BrCl2NO4 and a molecular weight of 485.16 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
• PubChem CID: 19672610
• Molecular Formula: C20H16BrCl2NO4
• Molecular Weight: 485.16 g/mol
• Exact Mass: 482.96
• IUPAC Name: (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc(Br)c1OCC
• InChI: InChI=1S/C20H16BrCl2NO4/c1-3-26-17-9-11(7-13(21)18(17)27-4-2)8-16-20(25)28-19(24-16)12-5-6-14(22)15(23)10-12/h5-10H,3-4H2,1-2H3/b16-8-
• InChIKey: JQAFAHLYDASVRE-PXNMLYILSA-N
• XLogP: 5.90
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.16
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one (CID 19672610) is (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one.

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

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

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

The InChIKey is JQAFAHLYDASVRE-PXNMLYILSA-N. The full InChI is InChI=1S/C20H16BrCl2NO4/c1-3-26-17-9-11(7-13(21)18(17)27-4-2)8-16-20(25)28-19(24-16)12-5-6-14(22)15(23)10-12/h5-10H,3-4H2,1-2H3/b16-8-.

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

(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one has a molecular weight of 485.16 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19672610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).