[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

C23H17BrFN3O4 — CID 4303570

IUPAC[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(CNC(=O)c1cccc(Br)c1)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H17BrFN3O4/c24-17-5-3-4-16(12-17)22(30)26-14-21(29)28-27-13-15-8-10-18(11-9-15)32-23(31)19-6-1-2-7-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29)
InChIKeyUJFQXYHXDBDBKZ-UHFFFAOYSA-N
MW498.31 g/mol
LogP3.69
Rot. Bonds7

About [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 4303570) has the molecular formula C23H17BrFN3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID4303570
Molecular FormulaC23H17BrFN3O4
Molecular Weight498.31 g/mol
Exact Mass497.04
IUPAC Name[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(CNC(=O)c1cccc(Br)c1)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1
InChIInChI=1S/C23H17BrFN3O4/c24-17-5-3-4-16(12-17)22(30)26-14-21(29)28-27-13-15-8-10-18(11-9-15)32-23(31)19-6-1-2-7-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29)
InChIKeyUJFQXYHXDBDBKZ-UHFFFAOYSA-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'}

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Related Compounds

[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6114048
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
N-[2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-fluorobenzamide
CID 43948519
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672376
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6271935
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6304344

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 4303570) is [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is O=C(CNC(=O)c1cccc(Br)c1)NN=Cc1ccc(OC(=O)c2ccccc2F)cc1.
What is the InChIKey of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is UJFQXYHXDBDBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrFN3O4/c24-17-5-3-4-16(12-17)22(30)26-14-21(29)28-27-13-15-8-10-18(11-9-15)32-23(31)19-6-1-2-7-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29).
What are the key properties of [4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate 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-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 4303570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).