N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

C27H26ClFN4O5 — CID 126168592

About N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (PubChem CID 126168592) has the molecular formula C27H26ClFN4O5 and a molecular weight of 540.98 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• PubChem CID: 126168592
• Molecular Formula: C27H26ClFN4O5
• Molecular Weight: 540.98 g/mol
• Exact Mass: 540.16
• IUPAC Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)cc(Cl)c1OCC(=O)Nc1ccc(CC)cc1
• InChI: InChI=1S/C27H26ClFN4O5/c1-3-17-9-11-19(12-10-17)31-24(34)16-38-25-20(28)13-18(14-23(25)37-4-2)15-30-33-27(36)26(35)32-22-8-6-5-7-21(22)29/h5-15H,3-4,16H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-
• InChIKey: ZVYRZDVCEPMGPH-MNDYBZJGSA-N
• XLogP: 4.55
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (CID 126168592) is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2F)cc(Cl)c1OCC(=O)Nc1ccc(CC)cc1.

What is the InChIKey of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The InChIKey is ZVYRZDVCEPMGPH-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H26ClFN4O5/c1-3-17-9-11-19(12-10-17)31-24(34)16-38-25-20(28)13-18(14-23(25)37-4-2)15-30-33-27(36)26(35)32-22-8-6-5-7-21(22)29/h5-15H,3-4,16H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-.

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

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide has a molecular weight of 540.98 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 126168592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).