3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

C23H19Br2N3O3 — CID 51060854

About 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 51060854) has the molecular formula C23H19Br2N3O3 and a molecular weight of 545.23 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
• PubChem CID: 51060854
• Molecular Formula: C23H19Br2N3O3
• Molecular Weight: 545.23 g/mol
• Exact Mass: 542.98
• IUPAC Name: 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
• SMILES: O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C23H19Br2N3O3/c24-19-10-8-16(9-11-19)15-31-21-7-2-1-4-18(21)13-27-28-22(29)14-26-23(30)17-5-3-6-20(25)12-17/h1-13H,14-15H2,(H,26,30)(H,28,29)/b27-13+
• InChIKey: QWPBPZSDPKINSB-UVHMKAGCSA-N
• XLogP: 4.67
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.23
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?

The IUPAC name of 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 51060854) is 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?

The canonical SMILES for 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1OCc1ccc(Br)cc1.

What is the InChIKey of 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?

The InChIKey is QWPBPZSDPKINSB-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19Br2N3O3/c24-19-10-8-16(9-11-19)15-31-21-7-2-1-4-18(21)13-27-28-22(29)14-26-23(30)17-5-3-6-20(25)12-17/h1-13H,14-15H2,(H,26,30)(H,28,29)/b27-13+.

What are the key properties of 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide?

3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 545.23 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 51060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).