[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

C31H26ClN3O6 — CID 126230724

About [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (PubChem CID 126230724) has the molecular formula C31H26ClN3O6 and a molecular weight of 572.02 g/mol. Its IUPAC name is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
• PubChem CID: 126230724
• Molecular Formula: C31H26ClN3O6
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.15
• IUPAC Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
• SMILES: CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C31H26ClN3O6/c1-3-40-28-16-20(12-14-27(28)41-31(38)21-8-5-4-6-9-21)19-33-35-29(36)22-10-7-11-24(17-22)34-30(37)25-18-23(32)13-15-26(25)39-2/h4-19H,3H2,1-2H3,(H,34,37)(H,35,36)
• InChIKey: KUQNLIOFOOESFK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

The IUPAC name of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate (CID 126230724) is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate.

What is the SMILES notation for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

The canonical SMILES for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is CCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)c1ccccc1.

What is the InChIKey of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

The InChIKey is KUQNLIOFOOESFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O6/c1-3-40-28-16-20(12-14-27(28)41-31(38)21-8-5-4-6-9-21)19-33-35-29(36)22-10-7-11-24(17-22)34-30(37)25-18-23(32)13-15-26(25)39-2/h4-19H,3H2,1-2H3,(H,34,37)(H,35,36).

What are the key properties of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate?

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate has a molecular weight of 572.02 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 126230724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).