N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C23H18BrFN4O4 — CID 94832756

About N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 94832756) has the molecular formula C23H18BrFN4O4 and a molecular weight of 513.32 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 94832756
• Molecular Formula: C23H18BrFN4O4
• Molecular Weight: 513.32 g/mol
• Exact Mass: 512.05
• IUPAC Name: N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: O=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)cc1)Nc1ccc(F)cc1
• InChI: InChI=1S/C23H18BrFN4O4/c24-16-3-7-19(8-4-16)28-22(31)23(32)29-26-13-15-1-11-20(12-2-15)33-14-21(30)27-18-9-5-17(25)6-10-18/h1-13H,14H2,(H,27,30)(H,28,31)(H,29,32)/b26-13-
• InChIKey: DMMVTHZBUCXBDT-ZMFRSBBQSA-N
• XLogP: 3.69
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.32
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 94832756) is N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Br)cc2)cc1)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is DMMVTHZBUCXBDT-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H18BrFN4O4/c24-16-3-7-19(8-4-16)28-22(31)23(32)29-26-13-15-1-11-20(12-2-15)33-14-21(30)27-18-9-5-17(25)6-10-18/h1-13H,14H2,(H,27,30)(H,28,31)(H,29,32)/b26-13-.

What are the key properties of N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 513.32 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 94832756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).