[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C23H17BrFN3O4 — CID 51060721

IUPAC[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H17BrFN3O4/c24-18-3-1-2-17(12-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)16-6-8-19(25)9-7-16/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKeyGEJXLVMJGZWQCX-UVHMKAGCSA-N
MW498.31 g/mol
LogP3.69
Rot. Bonds7

About [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 51060721) has the molecular formula C23H17BrFN3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID51060721
Molecular FormulaC23H17BrFN3O4
Molecular Weight498.31 g/mol
Exact Mass497.04
IUPAC Name[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H17BrFN3O4/c24-18-3-1-2-17(12-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)16-6-8-19(25)9-7-16/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKeyGEJXLVMJGZWQCX-UVHMKAGCSA-N
XLogP3.69
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5085416
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4303570
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672376
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6304344
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060577

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 51060721) is [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is GEJXLVMJGZWQCX-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17BrFN3O4/c24-18-3-1-2-17(12-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)16-6-8-19(25)9-7-16/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+.
What are the key properties of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 498.31 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 51060721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).