[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C26H23BrClN3O7 — CID 3829327

About [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 3829327) has the molecular formula C26H23BrClN3O7 and a molecular weight of 604.84 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 3829327
• Molecular Formula: C26H23BrClN3O7
• Molecular Weight: 604.84 g/mol
• Exact Mass: 603.04
• IUPAC Name: [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: COc1cc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc(OC)c1OC
• InChI: InChI=1S/C26H23BrClN3O7/c1-35-21-11-15(12-22(36-2)24(21)37-3)25(33)29-14-23(32)31-30-13-16-10-17(27)8-9-20(16)38-26(34)18-6-4-5-7-19(18)28/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32)
• InChIKey: KMCDBELPMZSBOV-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The IUPAC name of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 3829327) is [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

What is the SMILES notation for [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The canonical SMILES for [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is COc1cc(C(=O)NCC(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2Cl)cc(OC)c1OC.

What is the InChIKey of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

The InChIKey is KMCDBELPMZSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O7/c1-35-21-11-15(12-22(36-2)24(21)37-3)25(33)29-14-23(32)31-30-13-16-10-17(27)8-9-20(16)38-26(34)18-6-4-5-7-19(18)28/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32).

What are the key properties of [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?

[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 604.84 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3829327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).