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

C30H20BrCl2N3O4 — CID 126003608

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

[4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126003608) has the molecular formula C30H20BrCl2N3O4 and a molecular weight of 637.32 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126003608
• Molecular Formula: C30H20BrCl2N3O4
• Molecular Weight: 637.32 g/mol
• Exact Mass: 635.00
• IUPAC Name: [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H20BrCl2N3O4/c31-21-11-14-27(40-28(37)15-10-19-6-2-1-3-7-19)20(16-21)18-34-36-30(39)24-8-4-5-9-26(24)35-29(38)23-13-12-22(32)17-25(23)33/h1-18H,(H,35,38)(H,36,39)/b15-10+,34-18-
• InChIKey: KXDQAHQYJRCMJB-PTWZITAHSA-N
• XLogP: 7.39
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.32
LogP ≤ 5	7.39
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 [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126003608) is [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N\NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is KXDQAHQYJRCMJB-PTWZITAHSA-N. The full InChI is InChI=1S/C30H20BrCl2N3O4/c31-21-11-14-27(40-28(37)15-10-19-6-2-1-3-7-19)20(16-21)18-34-36-30(39)24-8-4-5-9-26(24)35-29(38)23-13-12-22(32)17-25(23)33/h1-18H,(H,35,38)(H,36,39)/b15-10+,34-18-.

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

[4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 637.32 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[[2-[(2,4-dichlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126003608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).