[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C32H25N3O9 — CID 126233032

About [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126233032) has the molecular formula C32H25N3O9 and a molecular weight of 595.56 g/mol. Its IUPAC name is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126233032
• Molecular Formula: C32H25N3O9
• Molecular Weight: 595.56 g/mol
• Exact Mass: 595.16
• IUPAC Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(C)=O
• InChI: InChI=1S/C32H25N3O9/c1-19(36)43-27-13-10-21(15-28(27)40-2)30(37)34-24-8-5-7-20(14-24)31(38)35-33-17-23-6-3-4-9-25(23)44-32(39)22-11-12-26-29(16-22)42-18-41-26/h3-17H,18H2,1-2H3,(H,34,37)(H,35,38)
• InChIKey: VXVRKAVDELMBPV-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 150.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126233032) is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3ccccc3OC(=O)c3ccc4c(c3)OCO4)c2)ccc1OC(C)=O.

What is the InChIKey of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The InChIKey is VXVRKAVDELMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O9/c1-19(36)43-27-13-10-21(15-28(27)40-2)30(37)34-24-8-5-7-20(14-24)31(38)35-33-17-23-6-3-4-9-25(23)44-32(39)22-11-12-26-29(16-22)42-18-41-26/h3-17H,18H2,1-2H3,(H,34,37)(H,35,38).

What are the key properties of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 595.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126233032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).