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

C21H14BrFN2O3 — CID 3344650

IUPAC[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2F)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H14BrFN2O3/c22-16-5-3-4-15(12-16)20(26)25-24-13-14-8-10-17(11-9-14)28-21(27)18-6-1-2-7-19(18)23/h1-13H,(H,25,26)
InChIKeyRGCNPDBEVXZQDL-UHFFFAOYSA-N
MW441.26 g/mol
LogP4.57
Rot. Bonds5

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

[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (PubChem CID 3344650) has the molecular formula C21H14BrFN2O3 and a molecular weight of 441.26 g/mol. Its IUPAC name is [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
PubChem CID3344650
Molecular FormulaC21H14BrFN2O3
Molecular Weight441.26 g/mol
Exact Mass440.02
IUPAC Name[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2F)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H14BrFN2O3/c22-16-5-3-4-15(12-16)20(26)25-24-13-14-8-10-17(11-9-14)28-21(27)18-6-1-2-7-19(18)23/h1-13H,(H,25,26)
InChIKeyRGCNPDBEVXZQDL-UHFFFAOYSA-N
XLogP4.57
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4303570
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[(E)-[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 25252626
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4605891
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 71951577
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 3639611
N-[3-[[(3-bromophenyl)methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
CID 4913995
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
3-bromo-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 2828054

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate (CID 3344650) is [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2F)cc1)c1cccc(Br)c1.
What is the InChIKey of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
The InChIKey is RGCNPDBEVXZQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O3/c22-16-5-3-4-15(12-16)20(26)25-24-13-14-8-10-17(11-9-14)28-21(27)18-6-1-2-7-19(18)23/h1-13H,(H,25,26).
What are the key properties of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate?
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate has a molecular weight of 441.26 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 3344650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).