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

C29H18BrCl2N3O6 — CID 126231516

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

[4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 126231516) has the molecular formula C29H18BrCl2N3O6 and a molecular weight of 655.29 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• PubChem CID: 126231516
• Molecular Formula: C29H18BrCl2N3O6
• Molecular Weight: 655.29 g/mol
• Exact Mass: 652.98
• IUPAC Name: [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
• SMILES: O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C29H18BrCl2N3O6/c30-19-5-9-24(41-29(38)17-4-8-25-26(12-17)40-15-39-25)18(10-19)14-33-35-27(36)16-2-1-3-21(11-16)34-28(37)22-7-6-20(31)13-23(22)32/h1-14H,15H2,(H,34,37)(H,35,36)
• InChIKey: OFVHYQITSXKBFC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 115.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.29
LogP ≤ 5	6.72
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-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?

The IUPAC name of [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 126231516) is [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

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

The canonical SMILES for [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1.

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

The InChIKey is OFVHYQITSXKBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrCl2N3O6/c30-19-5-9-24(41-29(38)17-4-8-25-26(12-17)40-15-39-25)18(10-19)14-33-35-27(36)16-2-1-3-21(11-16)34-28(37)22-7-6-20(31)13-23(22)32/h1-14H,15H2,(H,34,37)(H,35,36).

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

[4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 655.29 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[3-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 126231516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).