N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C27H26BrFN4O6 — CID 126156587

About N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 126156587) has the molecular formula C27H26BrFN4O6 and a molecular weight of 601.43 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• PubChem CID: 126156587
• Molecular Formula: C27H26BrFN4O6
• Molecular Weight: 601.43 g/mol
• Exact Mass: 600.10
• IUPAC Name: N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)cc3F)c2)cc1OC
• InChI: InChI=1S/C27H26BrFN4O6/c1-37-23-9-6-17(13-24(23)38-2)10-11-30-26(35)27(36)33-31-15-18-4-3-5-20(12-18)39-16-25(34)32-22-8-7-19(28)14-21(22)29/h3-9,12-15H,10-11,16H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
• InChIKey: AXLGEXIHCICGMJ-BVMLUPFRSA-N
• XLogP: 3.43
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.43
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 126156587) is N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccc(Br)cc3F)c2)cc1OC.

What is the InChIKey of N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The InChIKey is AXLGEXIHCICGMJ-BVMLUPFRSA-N. The full InChI is InChI=1S/C27H26BrFN4O6/c1-37-23-9-6-17(13-24(23)38-2)10-11-30-26(35)27(36)33-31-15-18-4-3-5-20(12-18)39-16-25(34)32-22-8-7-19(28)14-21(22)29/h3-9,12-15H,10-11,16H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-.

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

N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 601.43 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 126156587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).