N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

C25H22Cl2N4O5 — CID 126278911

About N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126278911) has the molecular formula C25H22Cl2N4O5 and a molecular weight of 529.38 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126278911
• Molecular Formula: C25H22Cl2N4O5
• Molecular Weight: 529.38 g/mol
• Exact Mass: 528.10
• IUPAC Name: N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1
• InChI: InChI=1S/C25H22Cl2N4O5/c1-35-19-7-2-16(3-8-19)13-28-24(33)25(34)31-29-14-17-4-9-20(10-5-17)36-15-23(32)30-22-11-6-18(26)12-21(22)27/h2-12,14H,13,15H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-
• InChIKey: SCVRCZFDIRSAPQ-NUJZUDFISA-N
• XLogP: 3.79
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.38
LogP ≤ 5	3.79
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)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126278911) is N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The InChIKey is SCVRCZFDIRSAPQ-NUJZUDFISA-N. The full InChI is InChI=1S/C25H22Cl2N4O5/c1-35-19-7-2-16(3-8-19)13-28-24(33)25(34)31-29-14-17-4-9-20(10-5-17)36-15-23(32)30-22-11-6-18(26)12-21(22)27/h2-12,14H,13,15H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-.

What are the key properties of N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 529.38 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126278911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).