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

C31H25BrClN3O7 — CID 126223907

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

[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126223907) has the molecular formula C31H25BrClN3O7 and a molecular weight of 666.91 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126223907
• Molecular Formula: C31H25BrClN3O7
• Molecular Weight: 666.91 g/mol
• Exact Mass: 665.06
• IUPAC Name: [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H25BrClN3O7/c1-40-26-15-20(16-27(41-2)28(26)42-3)29(37)35-24-6-4-5-19(14-24)30(38)36-34-17-21-13-22(32)9-12-25(21)43-31(39)18-7-10-23(33)11-8-18/h4-17H,1-3H3,(H,35,37)(H,36,38)
• InChIKey: AEOONWRYWIKDMN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	6.36
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-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 126223907) is [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC.

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

The InChIKey is AEOONWRYWIKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrClN3O7/c1-40-26-15-20(16-27(41-2)28(26)42-3)29(37)35-24-6-4-5-19(14-24)30(38)36-34-17-21-13-22(32)9-12-25(21)43-31(39)18-7-10-23(33)11-8-18/h4-17H,1-3H3,(H,35,37)(H,36,38).

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

[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 666.91 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126223907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).