5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C24H22BrN3O6 — CID 126072144

About 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126072144) has the molecular formula C24H22BrN3O6 and a molecular weight of 528.36 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126072144
• Molecular Formula: C24H22BrN3O6
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.07
• IUPAC Name: 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: COc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)c2cc(Br)ccc2O)cc1OC
• InChI: InChI=1S/C24H22BrN3O6/c1-32-20-6-4-3-5-18(20)27-23(30)14-34-21-10-7-15(11-22(21)33-2)13-26-28-24(31)17-12-16(25)8-9-19(17)29/h3-13,29H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13-
• InChIKey: UACJGJDSTQAPGF-ZMFRSBBQSA-N
• XLogP: 3.95
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126072144) is 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is COc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)c2cc(Br)ccc2O)cc1OC.

What is the InChIKey of 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is UACJGJDSTQAPGF-ZMFRSBBQSA-N. The full InChI is InChI=1S/C24H22BrN3O6/c1-32-20-6-4-3-5-18(20)27-23(30)14-34-21-10-7-15(11-22(21)33-2)13-26-28-24(31)17-12-16(25)8-9-19(17)29/h3-13,29H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13-.

What are the key properties of 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 528.36 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-hydroxy-N-[(Z)-[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126072144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).