N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide

C25H21BrCl2N4O6 — CID 5225959

About N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide

N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide (PubChem CID 5225959) has the molecular formula C25H21BrCl2N4O6 and a molecular weight of 624.28 g/mol. Its IUPAC name is N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
• PubChem CID: 5225959
• Molecular Formula: C25H21BrCl2N4O6
• Molecular Weight: 624.28 g/mol
• Exact Mass: 622.00
• IUPAC Name: N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
• SMILES: COc1ccccc1NC(=O)C(=O)NN=Cc1cc(Br)c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C25H21BrCl2N4O6/c1-36-20-6-4-3-5-19(20)31-24(34)25(35)32-29-12-14-9-16(26)23(21(10-14)37-2)38-13-22(33)30-15-7-8-17(27)18(28)11-15/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)
• InChIKey: AVVLCZJCEZOZOR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.28
LogP ≤ 5	4.88
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'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?

The IUPAC name of N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide (CID 5225959) is N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide.

What is the SMILES notation for N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?

The canonical SMILES for N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide is COc1ccccc1NC(=O)C(=O)NN=Cc1cc(Br)c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1.

What is the InChIKey of N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?

The InChIKey is AVVLCZJCEZOZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl2N4O6/c1-36-20-6-4-3-5-19(20)31-24(34)25(35)32-29-12-14-9-16(26)23(21(10-14)37-2)38-13-22(33)30-15-7-8-17(27)18(28)11-15/h3-12H,13H2,1-2H3,(H,30,33)(H,31,34)(H,32,35).

What are the key properties of N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide?

N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide has a molecular weight of 624.28 g/mol, XLogP of 4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide is sourced from PubChem (CID 5225959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).