N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

C24H22Cl2N4O6 — CID 126260978

About N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide

N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 126260978) has the molecular formula C24H22Cl2N4O6 and a molecular weight of 533.37 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• PubChem CID: 126260978
• Molecular Formula: C24H22Cl2N4O6
• Molecular Weight: 533.37 g/mol
• Exact Mass: 532.09
• IUPAC Name: N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(Cl)c1OCC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C24H22Cl2N4O6/c1-14-5-6-16(25)10-19(14)29-21(31)13-36-22-18(26)8-15(9-20(22)34-2)11-28-30-24(33)23(32)27-12-17-4-3-7-35-17/h3-11H,12-13H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-11-
• InChIKey: GCFAPKXASTVWJC-FXMZOFOKSA-N
• XLogP: 3.69
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.37
LogP ≤ 5	3.69
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-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 126260978) is N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(Cl)c1OCC(=O)Nc1cc(Cl)ccc1C.

What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The InChIKey is GCFAPKXASTVWJC-FXMZOFOKSA-N. The full InChI is InChI=1S/C24H22Cl2N4O6/c1-14-5-6-16(25)10-19(14)29-21(31)13-36-22-18(26)8-15(9-20(22)34-2)11-28-30-24(33)23(32)27-12-17-4-3-7-35-17/h3-11H,12-13H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-11-.

What are the key properties of N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

N'-[(Z)-[3-chloro-4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 533.37 g/mol, XLogP of 3.69, 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-(5-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 126260978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).