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

C24H22BrClN4O6 — CID 126162996

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

N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (PubChem CID 126162996) has the molecular formula C24H22BrClN4O6 and a molecular weight of 577.82 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• PubChem CID: 126162996
• Molecular Formula: C24H22BrClN4O6
• Molecular Weight: 577.82 g/mol
• Exact Mass: 576.04
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C24H22BrClN4O6/c1-14-18(26)6-3-7-19(14)29-21(31)13-36-22-17(25)9-15(10-20(22)34-2)11-28-30-24(33)23(32)27-12-16-5-4-8-35-16/h3-11H,12-13H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-11-
• InChIKey: OGPDMEJBCJAXAX-FXMZOFOKSA-N
• XLogP: 3.80
• 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	577.82
LogP ≤ 5	3.80
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-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide (CID 126162996) is N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccco2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C.

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

The InChIKey is OGPDMEJBCJAXAX-FXMZOFOKSA-N. The full InChI is InChI=1S/C24H22BrClN4O6/c1-14-18(26)6-3-7-19(14)29-21(31)13-36-22-17(25)9-15(10-20(22)34-2)11-28-30-24(33)23(32)27-12-16-5-4-8-35-16/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-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide?

N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide has a molecular weight of 577.82 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide is sourced from PubChem (CID 126162996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).