N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C27H24BrClN4O5 — CID 126166689

About N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126166689) has the molecular formula C27H24BrClN4O5 and a molecular weight of 599.87 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• PubChem CID: 126166689
• Molecular Formula: C27H24BrClN4O5
• Molecular Weight: 599.87 g/mol
• Exact Mass: 598.06
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• SMILES: C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1
• InChI: InChI=1S/C27H24BrClN4O5/c1-3-12-37-22-9-7-20(8-10-22)32-26(35)27(36)33-30-15-18-13-19(28)5-11-24(18)38-16-25(34)31-21-6-4-17(2)23(29)14-21/h3-11,13-15H,1,12,16H2,2H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-
• InChIKey: YFZJTDOCKBQLIE-MNDYBZJGSA-N
• XLogP: 5.08
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.87
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126166689) is N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)cc1.

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

The InChIKey is YFZJTDOCKBQLIE-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H24BrClN4O5/c1-3-12-37-22-9-7-20(8-10-22)32-26(35)27(36)33-30-15-18-13-19(28)5-11-24(18)38-16-25(34)31-21-6-4-17(2)23(29)14-21/h3-11,13-15H,1,12,16H2,2H3,(H,31,34)(H,32,35)(H,33,36)/b30-15-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?

N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 599.87 g/mol, XLogP of 5.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126166689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).