[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate

C31H26ClN3O7 — CID 126226351

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

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 126226351) has the molecular formula C31H26ClN3O7 and a molecular weight of 588.02 g/mol. Its IUPAC name is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
• PubChem CID: 126226351
• Molecular Formula: C31H26ClN3O7
• Molecular Weight: 588.02 g/mol
• Exact Mass: 587.15
• IUPAC Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccc(NC(=O)c4cc(Cl)ccc4OC)c3)cc2OC)cc1
• InChI: InChI=1S/C31H26ClN3O7/c1-39-24-11-8-20(9-12-24)31(38)42-27-13-7-19(15-28(27)41-3)18-33-35-29(36)21-5-4-6-23(16-21)34-30(37)25-17-22(32)10-14-26(25)40-2/h4-18H,1-3H3,(H,34,37)(H,35,36)
• InChIKey: UVIDSSNBSOBAMQ-UHFFFAOYSA-N
• XLogP: 5.60
• 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	588.02
LogP ≤ 5	5.60
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-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 126226351) is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate.

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

The canonical SMILES for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3cccc(NC(=O)c4cc(Cl)ccc4OC)c3)cc2OC)cc1.

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

The InChIKey is UVIDSSNBSOBAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O7/c1-39-24-11-8-20(9-12-24)31(38)42-27-13-7-19(15-28(27)41-3)18-33-35-29(36)21-5-4-6-23(16-21)34-30(37)25-17-22(32)10-14-26(25)40-2/h4-18H,1-3H3,(H,34,37)(H,35,36).

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

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 588.02 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 126226351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).