[2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C30H22BrN3O4 — CID 126004508

About [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126004508) has the molecular formula C30H22BrN3O4 and a molecular weight of 568.43 g/mol. Its IUPAC name is [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126004508
• Molecular Formula: C30H22BrN3O4
• Molecular Weight: 568.43 g/mol
• Exact Mass: 567.08
• IUPAC Name: [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)Oc1ccccc1/C=N\NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C30H22BrN3O4/c31-24-17-15-22(16-18-24)29(36)33-26-12-6-5-11-25(26)30(37)34-32-20-23-10-4-7-13-27(23)38-28(35)19-14-21-8-2-1-3-9-21/h1-20H,(H,33,36)(H,34,37)/b19-14+,32-20-
• InChIKey: OZZAUNVOFBBSHJ-QQMURXAZSA-N
• XLogP: 6.08
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.43
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126004508) is [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccccc1/C=N\NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1.

What is the InChIKey of [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is OZZAUNVOFBBSHJ-QQMURXAZSA-N. The full InChI is InChI=1S/C30H22BrN3O4/c31-24-17-15-22(16-18-24)29(36)33-26-12-6-5-11-25(26)30(37)34-32-20-23-10-4-7-13-27(23)38-28(35)19-14-21-8-2-1-3-9-21/h1-20H,(H,33,36)(H,34,37)/b19-14+,32-20-.

What are the key properties of [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

[2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 568.43 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126004508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).