N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C25H17Br2FN2O4 — CID 19666370

About N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666370) has the molecular formula C25H17Br2FN2O4 and a molecular weight of 588.23 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• PubChem CID: 19666370
• Molecular Formula: C25H17Br2FN2O4
• Molecular Weight: 588.23 g/mol
• Exact Mass: 585.95
• IUPAC Name: N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(C2=N/C(=C\c3cc(Br)c(OCc4ccccc4F)c(Br)c3)C(=O)O2)cc1
• InChI: InChI=1S/C25H17Br2FN2O4/c1-14(31)29-18-8-6-16(7-9-18)24-30-22(25(32)34-24)12-15-10-19(26)23(20(27)11-15)33-13-17-4-2-3-5-21(17)28/h2-12H,13H2,1H3,(H,29,31)/b22-12-
• InChIKey: ZFYFWNGNSUFJCN-UUYOSTAYSA-N
• XLogP: 6.23
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.23
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
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 N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666370) is N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=N/C(=C\c3cc(Br)c(OCc4ccccc4F)c(Br)c3)C(=O)O2)cc1.

What is the InChIKey of N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The InChIKey is ZFYFWNGNSUFJCN-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H17Br2FN2O4/c1-14(31)29-18-8-6-16(7-9-18)24-30-22(25(32)34-24)12-15-10-19(26)23(20(27)11-15)33-13-17-4-2-3-5-21(17)28/h2-12H,13H2,1H3,(H,29,31)/b22-12-.

What are the key properties of N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 588.23 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4Z)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).