[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate

C31H23BrN4O9 — CID 126225727

About [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate (PubChem CID 126225727) has the molecular formula C31H23BrN4O9 and a molecular weight of 675.45 g/mol. Its IUPAC name is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
• PubChem CID: 126225727
• Molecular Formula: C31H23BrN4O9
• Molecular Weight: 675.45 g/mol
• Exact Mass: 674.06
• IUPAC Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc([N+](=O)[O-])cc3)c2)ccc1OC(C)=O
• InChI: InChI=1S/C31H23BrN4O9/c1-18(37)44-27-12-8-21(16-28(27)43-2)29(38)34-24-5-3-4-20(15-24)30(39)35-33-17-22-14-23(32)9-13-26(22)45-31(40)19-6-10-25(11-7-19)36(41)42/h3-17H,1-2H3,(H,34,38)(H,35,39)
• InChIKey: RNWRTRCPYWIFHR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 175.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.45
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?

The IUPAC name of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate (CID 126225727) is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate.

What is the SMILES notation for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?

The canonical SMILES for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccc([N+](=O)[O-])cc3)c2)ccc1OC(C)=O.

What is the InChIKey of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?

The InChIKey is RNWRTRCPYWIFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN4O9/c1-18(37)44-27-12-8-21(16-28(27)43-2)29(38)34-24-5-3-4-20(15-24)30(39)35-33-17-22-14-23(32)9-13-26(22)45-31(40)19-6-10-25(11-7-19)36(41)42/h3-17H,1-2H3,(H,34,38)(H,35,39).

What are the key properties of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate has a molecular weight of 675.45 g/mol, XLogP of 5.53, 10 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]-4-bromophenyl] 4-nitrobenzoate is sourced from PubChem (CID 126225727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).