N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

C27H26Cl2N4O6 — CID 126179615

About N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide

N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126179615) has the molecular formula C27H26Cl2N4O6 and a molecular weight of 573.43 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126179615
• Molecular Formula: C27H26Cl2N4O6
• Molecular Weight: 573.43 g/mol
• Exact Mass: 572.12
• IUPAC Name: N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(OC)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C27H26Cl2N4O6/c1-3-38-23-13-18(9-12-22(23)39-16-24(34)32-21-6-4-5-20(28)25(21)29)15-31-33-27(36)26(35)30-14-17-7-10-19(37-2)11-8-17/h4-13,15H,3,14,16H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
• InChIKey: IMVKTNHLHDJILW-BVMLUPFRSA-N
• XLogP: 4.18
• 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	573.43
LogP ≤ 5	4.18
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)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126179615) is N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(OC)cc2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The InChIKey is IMVKTNHLHDJILW-BVMLUPFRSA-N. The full InChI is InChI=1S/C27H26Cl2N4O6/c1-3-38-23-13-18(9-12-22(23)39-16-24(34)32-21-6-4-5-20(28)25(21)29)15-31-33-27(36)26(35)30-14-17-7-10-19(37-2)11-8-17/h4-13,15H,3,14,16H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-.

What are the key properties of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 573.43 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126179615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).