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

C26H23BrCl2N4O6 — CID 126162727

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

N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126162727) has the molecular formula C26H23BrCl2N4O6 and a molecular weight of 638.30 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126162727
• Molecular Formula: C26H23BrCl2N4O6
• Molecular Weight: 638.30 g/mol
• Exact Mass: 636.02
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1
• InChI: InChI=1S/C26H23BrCl2N4O6/c1-37-18-6-3-15(4-7-18)12-30-25(35)26(36)33-31-13-16-9-19(27)24(22(10-16)38-2)39-14-23(34)32-17-5-8-20(28)21(29)11-17/h3-11,13H,12,14H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-13-
• InChIKey: OITPAOQBEOAPNP-AAPHRLRXSA-N
• XLogP: 4.56
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.30
LogP ≤ 5	4.56
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-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126162727) is N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1.

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

The InChIKey is OITPAOQBEOAPNP-AAPHRLRXSA-N. The full InChI is InChI=1S/C26H23BrCl2N4O6/c1-37-18-6-3-15(4-7-18)12-30-25(35)26(36)33-31-13-16-9-19(27)24(22(10-16)38-2)39-14-23(34)32-17-5-8-20(28)21(29)11-17/h3-11,13H,12,14H2,1-2H3,(H,30,35)(H,32,34)(H,33,36)/b31-13-.

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

N'-[(Z)-[3-bromo-4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 638.30 g/mol, XLogP of 4.56, 10 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-(3,4-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126162727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).