2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide

C21H16BrClN2O2 — CID 135926012

About 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide

2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide (PubChem CID 135926012) has the molecular formula C21H16BrClN2O2 and a molecular weight of 443.73 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide
• PubChem CID: 135926012
• Molecular Formula: C21H16BrClN2O2
• Molecular Weight: 443.73 g/mol
• Exact Mass: 442.01
• IUPAC Name: 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C\c1cc(Cc2ccccc2Cl)ccc1O)c1ccccc1Br
• InChI: InChI=1S/C21H16BrClN2O2/c22-18-7-3-2-6-17(18)21(27)25-24-13-16-12-14(9-10-20(16)26)11-15-5-1-4-8-19(15)23/h1-10,12-13,26H,11H2,(H,25,27)/b24-13-
• InChIKey: RBDSSXKNMMXNBW-CFRMEGHHSA-N
• XLogP: 5.16
• TPSA: 61.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.73
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

The IUPAC name of 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide (CID 135926012) is 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide is O=C(N/N=C\c1cc(Cc2ccccc2Cl)ccc1O)c1ccccc1Br.

What is the InChIKey of 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

The InChIKey is RBDSSXKNMMXNBW-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H16BrClN2O2/c22-18-7-3-2-6-17(18)21(27)25-24-13-16-12-14(9-10-20(16)26)11-15-5-1-4-8-19(15)23/h1-10,12-13,26H,11H2,(H,25,27)/b24-13-.

What are the key properties of 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide?

2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide has a molecular weight of 443.73 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 135926012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).