[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

C29H20Cl2N4O7 — CID 126233458

About [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate

[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126233458) has the molecular formula C29H20Cl2N4O7 and a molecular weight of 607.41 g/mol. Its IUPAC name is [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• PubChem CID: 126233458
• Molecular Formula: C29H20Cl2N4O7
• Molecular Weight: 607.41 g/mol
• Exact Mass: 606.07
• IUPAC Name: [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
• SMILES: COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H20Cl2N4O7/c1-41-26-13-17(5-12-25(26)42-29(38)18-6-9-22(10-7-18)35(39)40)16-32-34-27(36)19-3-2-4-21(14-19)33-28(37)23-11-8-20(30)15-24(23)31/h2-16H,1H3,(H,33,37)(H,34,36)
• InChIKey: YRZFBUXTPHCALK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 149.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.41
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The IUPAC name of [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126233458) is [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

What is the SMILES notation for [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The canonical SMILES for [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

The InChIKey is YRZFBUXTPHCALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N4O7/c1-41-26-13-17(5-12-25(26)42-29(38)18-6-9-22(10-7-18)35(39)40)16-32-34-27(36)19-3-2-4-21(14-19)33-28(37)23-11-8-20(30)15-24(23)31/h2-16H,1H3,(H,33,37)(H,34,36).

What are the key properties of [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?

[4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 607.41 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126233458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).