N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide

C25H20Cl3FN4O5 — CID 126163255

About N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide (PubChem CID 126163255) has the molecular formula C25H20Cl3FN4O5 and a molecular weight of 581.82 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
• PubChem CID: 126163255
• Molecular Formula: C25H20Cl3FN4O5
• Molecular Weight: 581.82 g/mol
• Exact Mass: 580.05
• IUPAC Name: N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc(Cl)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H20Cl3FN4O5/c1-2-37-20-11-14(12-30-33-25(36)24(35)32-19-9-5-6-15(26)22(19)28)10-16(27)23(20)38-13-21(34)31-18-8-4-3-7-17(18)29/h3-12H,2,13H2,1H3,(H,31,34)(H,32,35)(H,33,36)/b30-12-
• InChIKey: HLFXWXKXOAYDLO-FTCYSYDXSA-N
• XLogP: 5.29
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.82
LogP ≤ 5	5.29
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-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide (CID 126163255) is N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc(Cl)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is HLFXWXKXOAYDLO-FTCYSYDXSA-N. The full InChI is InChI=1S/C25H20Cl3FN4O5/c1-2-37-20-11-14(12-30-33-25(36)24(35)32-19-9-5-6-15(26)22(19)28)10-16(27)23(20)38-13-21(34)31-18-8-4-3-7-17(18)29/h3-12H,2,13H2,1H3,(H,31,34)(H,32,35)(H,33,36)/b30-12-.

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

N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide has a molecular weight of 581.82 g/mol, XLogP of 5.29, 9 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-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide is sourced from PubChem (CID 126163255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).