[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C24H19BrClN3O4 — CID 4173610

About [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 4173610) has the molecular formula C24H19BrClN3O4 and a molecular weight of 528.79 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 4173610
• Molecular Formula: C24H19BrClN3O4
• Molecular Weight: 528.79 g/mol
• Exact Mass: 527.02
• IUPAC Name: [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2ccccc2Cl)c1
• InChI: InChI=1S/C24H19BrClN3O4/c1-15-5-4-6-16(11-15)24(32)33-21-10-9-18(25)12-17(21)13-28-29-22(30)14-27-23(31)19-7-2-3-8-20(19)26/h2-13H,14H2,1H3,(H,27,31)(H,29,30)
• InChIKey: FNBDIRJUBUKLSW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 4173610) is [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

What is the SMILES notation for [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The canonical SMILES for [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)CNC(=O)c2ccccc2Cl)c1.

What is the InChIKey of [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

The InChIKey is FNBDIRJUBUKLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O4/c1-15-5-4-6-16(11-15)24(32)33-21-10-9-18(25)12-17(21)13-28-29-22(30)14-27-23(31)19-7-2-3-8-20(19)26/h2-13H,14H2,1H3,(H,27,31)(H,29,30).

What are the key properties of [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?

[4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 528.79 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 4173610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).