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

C18H11BrClF2NO4 — CID 1220331

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

(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one (PubChem CID 1220331) has the molecular formula C18H11BrClF2NO4 and a molecular weight of 458.64 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
• PubChem CID: 1220331
• Molecular Formula: C18H11BrClF2NO4
• Molecular Weight: 458.64 g/mol
• Exact Mass: 456.95
• IUPAC Name: (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc(Br)c1OC
• InChI: InChI=1S/C18H11BrClF2NO4/c1-25-15-5-8(3-10(19)16(15)26-2)4-14-18(24)27-17(23-14)9-6-12(21)13(22)7-11(9)20/h3-7H,1-2H3/b14-4-
• InChIKey: XMOYJUDXJYRNGV-CPSFFCFKSA-N
• XLogP: 4.74
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one (CID 1220331) is (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc(Br)c1OC.

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

The InChIKey is XMOYJUDXJYRNGV-CPSFFCFKSA-N. The full InChI is InChI=1S/C18H11BrClF2NO4/c1-25-15-5-8(3-10(19)16(15)26-2)4-14-18(24)27-17(23-14)9-6-12(21)13(22)7-11(9)20/h3-7H,1-2H3/b14-4-.

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

(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one has a molecular weight of 458.64 g/mol, XLogP of 4.74, 4 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-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 1220331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).