[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate

C21H15BrN2O3 — CID 4522165

IUPAC[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-19-9-5-4-8-18(19)21(26)27-17-12-10-15(11-13-17)14-23-24-20(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)
InChIKeyMHFYYWQXJBKYSJ-UHFFFAOYSA-N
MW423.27 g/mol
LogP4.43
Rot. Bonds5

About [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate

[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate (PubChem CID 4522165) has the molecular formula C21H15BrN2O3 and a molecular weight of 423.27 g/mol. Its IUPAC name is [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
PubChem CID4522165
Molecular FormulaC21H15BrN2O3
Molecular Weight423.27 g/mol
Exact Mass422.03
IUPAC Name[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccc1
InChIInChI=1S/C21H15BrN2O3/c22-19-9-5-4-8-18(19)21(26)27-17-12-10-15(11-13-17)14-23-24-20(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)
InChIKeyMHFYYWQXJBKYSJ-UHFFFAOYSA-N
XLogP4.43
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 54.43
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-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 4095842
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 6279141
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6144041
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
[4-[(E)-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 43907125
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 3422845
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6123495
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6087845

Frequently Asked Questions

What is the IUPAC name of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate (CID 4522165) is [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1)c1ccccc1.
What is the InChIKey of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
The InChIKey is MHFYYWQXJBKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O3/c22-19-9-5-4-8-18(19)21(26)27-17-12-10-15(11-13-17)14-23-24-20(25)16-6-2-1-3-7-16/h1-14H,(H,24,25).
What are the key properties of [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate?
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate has a molecular weight of 423.27 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 4522165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).