[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C21H15BrN2O4 — CID 3844710

IUPAC[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2ccccc2O)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H15BrN2O4/c22-16-5-3-4-15(12-16)21(27)28-17-10-8-14(9-11-17)13-23-24-20(26)18-6-1-2-7-19(18)25/h1-13,25H,(H,24,26)
InChIKeyYXKLDRBUUCPVKH-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.14
Rot. Bonds5

About [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 3844710) has the molecular formula C21H15BrN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID3844710
Molecular FormulaC21H15BrN2O4
Molecular Weight439.27 g/mol
Exact Mass438.02
IUPAC Name[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(Oc1ccc(C=NNC(=O)c2ccccc2O)cc1)c1cccc(Br)c1
InChIInChI=1S/C21H15BrN2O4/c22-16-5-3-4-15(12-16)21(27)28-17-10-8-14(9-11-17)13-23-24-20(26)18-6-1-2-7-19(18)25/h1-13,25H,(H,24,26)
InChIKeyYXKLDRBUUCPVKH-UHFFFAOYSA-N
XLogP4.14
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.14
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-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 5236824
[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4052668
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4112598
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 3967331
[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5437491
[4-[(E)-[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 45054745
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 71951577
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4620113
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 3844710) is [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(Oc1ccc(C=NNC(=O)c2ccccc2O)cc1)c1cccc(Br)c1.
What is the InChIKey of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is YXKLDRBUUCPVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4/c22-16-5-3-4-15(12-16)21(27)28-17-10-8-14(9-11-17)13-23-24-20(26)18-6-1-2-7-19(18)25/h1-13,25H,(H,24,26).
What are the key properties of [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 439.27 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 3844710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).