[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C31H25BrClN3O7 — CID 126005993

About [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126005993) has the molecular formula C31H25BrClN3O7 and a molecular weight of 666.91 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126005993
• Molecular Formula: C31H25BrClN3O7
• Molecular Weight: 666.91 g/mol
• Exact Mass: 665.06
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
• InChI: InChI=1S/C31H25BrClN3O7/c1-40-26-15-19(16-27(41-2)28(26)42-3)31(39)43-25-13-10-21(32)14-20(25)17-34-36-30(38)23-6-4-5-7-24(23)35-29(37)18-8-11-22(33)12-9-18/h4-17H,1-3H3,(H,35,37)(H,36,38)/b34-17-
• InChIKey: CPQXSORTQOEPMP-DLCNMLRHSA-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-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126005993) is [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC.

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

The InChIKey is CPQXSORTQOEPMP-DLCNMLRHSA-N. The full InChI is InChI=1S/C31H25BrClN3O7/c1-40-26-15-19(16-27(41-2)28(26)42-3)31(39)43-25-13-10-21(32)14-20(25)17-34-36-30(38)23-6-4-5-7-24(23)35-29(37)18-8-11-22(33)12-9-18/h4-17H,1-3H3,(H,35,37)(H,36,38)/b34-17-.

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

[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate 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-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126005993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).