[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate

C33H26BrN3O7 — CID 126224166

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126224166) has the molecular formula C33H26BrN3O7 and a molecular weight of 656.49 g/mol. Its IUPAC name is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126224166
• Molecular Formula: C33H26BrN3O7
• Molecular Weight: 656.49 g/mol
• Exact Mass: 655.10
• IUPAC Name: [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate
• SMILES: COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)/C=C/c3ccccc3)c2)ccc1OC(C)=O
• InChI: InChI=1S/C33H26BrN3O7/c1-21(38)43-29-14-12-24(19-30(29)42-2)32(40)36-27-10-6-9-23(18-27)33(41)37-35-20-25-17-26(34)13-15-28(25)44-31(39)16-11-22-7-4-3-5-8-22/h3-20H,1-2H3,(H,36,40)(H,37,41)/b16-11+,35-20?
• InChIKey: GJYMYJQUCSSKKB-JYCBPPJFSA-N
• XLogP: 6.02
• TPSA: 132.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.49
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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]-4-bromophenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate (CID 126224166) is [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate is COc1cc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)/C=C/c3ccccc3)c2)ccc1OC(C)=O.

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

The InChIKey is GJYMYJQUCSSKKB-JYCBPPJFSA-N. The full InChI is InChI=1S/C33H26BrN3O7/c1-21(38)43-29-14-12-24(19-30(29)42-2)32(40)36-27-10-6-9-23(18-27)33(41)37-35-20-25-17-26(34)13-15-28(25)44-31(39)16-11-22-7-4-3-5-8-22/h3-20H,1-2H3,(H,36,40)(H,37,41)/b16-11+,35-20?.

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

[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 656.49 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]-4-bromophenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126224166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).