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

C24H20BrFN4O4 — CID 126272330

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

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (PubChem CID 126272330) has the molecular formula C24H20BrFN4O4 and a molecular weight of 527.35 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• PubChem CID: 126272330
• Molecular Formula: C24H20BrFN4O4
• Molecular Weight: 527.35 g/mol
• Exact Mass: 526.07
• IUPAC Name: N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• SMILES: Cc1cc(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)Nc3ccccc3F)c2)ccc1Br
• InChI: InChI=1S/C24H20BrFN4O4/c1-15-11-17(9-10-19(15)25)28-22(31)14-34-18-6-4-5-16(12-18)13-27-30-24(33)23(32)29-21-8-3-2-7-20(21)26/h2-13H,14H2,1H3,(H,28,31)(H,29,32)(H,30,33)/b27-13-
• InChIKey: OZVKDRNTHINIDW-WKIKZPBSSA-N
• XLogP: 4.00
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.35
LogP ≤ 5	4.00
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)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (CID 126272330) is N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is Cc1cc(NC(=O)COc2cccc(/C=N\NC(=O)C(=O)Nc3ccccc3F)c2)ccc1Br.

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

The InChIKey is OZVKDRNTHINIDW-WKIKZPBSSA-N. The full InChI is InChI=1S/C24H20BrFN4O4/c1-15-11-17(9-10-19(15)25)28-22(31)14-34-18-6-4-5-16(12-18)13-27-30-24(33)23(32)29-21-8-3-2-7-20(21)26/h2-13H,14H2,1H3,(H,28,31)(H,29,32)(H,30,33)/b27-13-.

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

N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide has a molecular weight of 527.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 126272330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).