N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C23H16BrCl2FN4O4 — CID 126166664

About N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126166664) has the molecular formula C23H16BrCl2FN4O4 and a molecular weight of 582.21 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• PubChem CID: 126166664
• Molecular Formula: C23H16BrCl2FN4O4
• Molecular Weight: 582.21 g/mol
• Exact Mass: 579.97
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• SMILES: O=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)Nc1ccc(F)cc1)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H16BrCl2FN4O4/c24-14-4-9-19(35-12-20(32)30-18-3-1-2-17(25)21(18)26)13(10-14)11-28-31-23(34)22(33)29-16-7-5-15(27)6-8-16/h1-11H,12H2,(H,29,33)(H,30,32)(H,31,34)/b28-11-
• InChIKey: WRSYQTDXDCONNW-FXMZOFOKSA-N
• XLogP: 5.00
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.21
LogP ≤ 5	5.00
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'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126166664) is N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is O=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)Nc1ccc(F)cc1)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The InChIKey is WRSYQTDXDCONNW-FXMZOFOKSA-N. The full InChI is InChI=1S/C23H16BrCl2FN4O4/c24-14-4-9-19(35-12-20(32)30-18-3-1-2-17(25)21(18)26)13(10-14)11-28-31-23(34)22(33)29-16-7-5-15(27)6-8-16/h1-11H,12H2,(H,29,33)(H,30,32)(H,31,34)/b28-11-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 582.21 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126166664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).