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

C30H23Cl2N3O6 — CID 126226654

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

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 126226654) has the molecular formula C30H23Cl2N3O6 and a molecular weight of 592.44 g/mol. Its IUPAC name is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• PubChem CID: 126226654
• Molecular Formula: C30H23Cl2N3O6
• Molecular Weight: 592.44 g/mol
• Exact Mass: 591.10
• IUPAC Name: [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
• SMILES: COc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C30H23Cl2N3O6/c1-39-25-13-11-22(32)16-24(25)29(37)34-23-5-3-4-20(15-23)28(36)35-33-17-18-6-12-26(27(14-18)40-2)41-30(38)19-7-9-21(31)10-8-19/h3-17H,1-2H3,(H,34,37)(H,35,36)
• InChIKey: ZXPLCWXSXQOJTF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.44
LogP ≤ 5	6.25
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-methoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 126226654) is [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3cc(Cl)ccc3OC)c2)ccc1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is ZXPLCWXSXQOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23Cl2N3O6/c1-39-25-13-11-22(32)16-24(25)29(37)34-23-5-3-4-20(15-23)28(36)35-33-17-18-6-12-26(27(14-18)40-2)41-30(38)19-7-9-21(31)10-8-19/h3-17H,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-methoxyphenyl] 4-chlorobenzoate?

[4-[[[3-[(5-chloro-2-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 592.44 g/mol, XLogP of 6.25, 9 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-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 126226654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).