2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide

C21H16BrClN4O2 — CID 135579462

About 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide

2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135579462) has the molecular formula C21H16BrClN4O2 and a molecular weight of 471.74 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
• PubChem CID: 135579462
• Molecular Formula: C21H16BrClN4O2
• Molecular Weight: 471.74 g/mol
• Exact Mass: 470.01
• IUPAC Name: 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide
• SMILES: O=C(Cc1ccc(Br)cc1)N/N=C/c1cc(/N=N/c2ccccc2Cl)ccc1O
• InChI: InChI=1S/C21H16BrClN4O2/c22-16-7-5-14(6-8-16)11-21(29)27-24-13-15-12-17(9-10-20(15)28)25-26-19-4-2-1-3-18(19)23/h1-10,12-13,28H,11H2,(H,27,29)/b24-13+,26-25+
• InChIKey: LHKJEUGUQCWIGX-ZXSYOUNQSA-N
• XLogP: 5.92
• TPSA: 86.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.74
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide (CID 135579462) is 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide is O=C(Cc1ccc(Br)cc1)N/N=C/c1cc(/N=N/c2ccccc2Cl)ccc1O.

What is the InChIKey of 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?

The InChIKey is LHKJEUGUQCWIGX-ZXSYOUNQSA-N. The full InChI is InChI=1S/C21H16BrClN4O2/c22-16-7-5-14(6-8-16)11-21(29)27-24-13-15-12-17(9-10-20(15)28)25-26-19-4-2-1-3-18(19)23/h1-10,12-13,28H,11H2,(H,27,29)/b24-13+,26-25+.

What are the key properties of 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide?

2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 471.74 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135579462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).