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

C31H26BrN3O7 — CID 126233949

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

[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126233949) has the molecular formula C31H26BrN3O7 and a molecular weight of 632.47 g/mol. Its IUPAC name is [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126233949
• Molecular Formula: C31H26BrN3O7
• Molecular Weight: 632.47 g/mol
• Exact Mass: 631.10
• IUPAC Name: [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H26BrN3O7/c1-39-26-16-22(17-27(40-2)28(26)41-3)31(38)42-25-10-5-4-7-21(25)18-33-35-30(37)20-8-6-9-24(15-20)34-29(36)19-11-13-23(32)14-12-19/h4-18H,1-3H3,(H,34,36)(H,35,37)
• InChIKey: WGQSCGHEVZZEOK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 124.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.47
LogP ≤ 5	5.71
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 [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?

The IUPAC name of [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126233949) is [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc(OC)c1OC.

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

The InChIKey is WGQSCGHEVZZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O7/c1-39-26-16-22(17-27(40-2)28(26)41-3)31(38)42-25-10-5-4-7-21(25)18-33-35-30(37)20-8-6-9-24(15-20)34-29(36)19-11-13-23(32)14-12-19/h4-18H,1-3H3,(H,34,36)(H,35,37).

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

[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 632.47 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126233949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).