[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C28H17BrCl2N4O6 — CID 126003627

About [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126003627) has the molecular formula C28H17BrCl2N4O6 and a molecular weight of 656.28 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126003627
• Molecular Formula: C28H17BrCl2N4O6
• Molecular Weight: 656.28 g/mol
• Exact Mass: 653.97
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: O=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H17BrCl2N4O6/c29-18-7-12-25(41-28(38)21-11-8-19(30)14-23(21)31)17(13-18)15-32-34-27(37)22-3-1-2-4-24(22)33-26(36)16-5-9-20(10-6-16)35(39)40/h1-15H,(H,33,36)(H,34,37)/b32-15-
• InChIKey: KZBJHUKYKQXHCU-CNCDYAKUSA-N
• XLogP: 6.90
• TPSA: 140.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.28
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126003627) is [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is O=C(Nc1ccccc1C(=O)N/N=C\c1cc(Br)ccc1OC(=O)c1ccc(Cl)cc1Cl)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is KZBJHUKYKQXHCU-CNCDYAKUSA-N. The full InChI is InChI=1S/C28H17BrCl2N4O6/c29-18-7-12-25(41-28(38)21-11-8-19(30)14-23(21)31)17(13-18)15-32-34-27(37)22-3-1-2-4-24(22)33-26(36)16-5-9-20(10-6-16)35(39)40/h1-15H,(H,33,36)(H,34,37)/b32-15-.

What are the key properties of [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 656.28 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126003627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).