N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C23H24Cl2N4O6 — CID 126266827

About N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126266827) has the molecular formula C23H24Cl2N4O6 and a molecular weight of 523.37 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126266827
• Molecular Formula: C23H24Cl2N4O6
• Molecular Weight: 523.37 g/mol
• Exact Mass: 522.11
• IUPAC Name: N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C23H24Cl2N4O6/c1-33-19-10-14(11-27-29-23(32)22(31)26-12-15-5-4-8-34-15)9-17(25)21(19)35-13-20(30)28-18-7-3-2-6-16(18)24/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3,(H,26,31)(H,28,30)(H,29,32)/b27-11-/t15-/m1/s1
• InChIKey: UEJKMFIDKXZAEG-MNCHIJJASA-N
• XLogP: 2.76
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.37
LogP ≤ 5	2.76
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-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126266827) is N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Cl)c1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The InChIKey is UEJKMFIDKXZAEG-MNCHIJJASA-N. The full InChI is InChI=1S/C23H24Cl2N4O6/c1-33-19-10-14(11-27-29-23(32)22(31)26-12-15-5-4-8-34-15)9-17(25)21(19)35-13-20(30)28-18-7-3-2-6-16(18)24/h2-3,6-7,9-11,15H,4-5,8,12-13H2,1H3,(H,26,31)(H,28,30)(H,29,32)/b27-11-/t15-/m1/s1.

What are the key properties of N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 523.37 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126266827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).