[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C30H24BrN3O4 — CID 6304344

About [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 6304344) has the molecular formula C30H24BrN3O4 and a molecular weight of 570.44 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
• PubChem CID: 6304344
• Molecular Formula: C30H24BrN3O4
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.10
• IUPAC Name: [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
• SMILES: O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C30H24BrN3O4/c31-25-13-7-12-24(18-25)30(37)38-26-16-14-21(15-17-26)19-33-34-27(35)20-32-29(36)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-19,28H,20H2,(H,32,36)(H,34,35)/b33-19-
• InChIKey: ZAIRIUWNYLNHRP-APTWKGOFSA-N
• XLogP: 5.07
• TPSA: 96.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

The IUPAC name of [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 6304344) is [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

What is the SMILES notation for [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

The canonical SMILES for [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1.

What is the InChIKey of [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

The InChIKey is ZAIRIUWNYLNHRP-APTWKGOFSA-N. The full InChI is InChI=1S/C30H24BrN3O4/c31-25-13-7-12-24(18-25)30(37)38-26-16-14-21(15-17-26)19-33-34-27(35)20-32-29(36)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-19,28H,20H2,(H,32,36)(H,34,35)/b33-19-.

What are the key properties of [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 570.44 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 6304344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).