[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C21H15BrN2O5 — CID 5437491

IUPAC[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2ccc(O)cc2O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O5/c22-15-5-3-14(4-6-15)21(28)29-17-8-1-13(2-9-17)12-23-24-20(27)18-10-7-16(25)11-19(18)26/h1-12,25-26H,(H,24,27)/b23-12-
InChIKeyMBLSJXJHNDZGHA-FMCGGJTJSA-N
MW455.26 g/mol
LogP3.84
Rot. Bonds5

About [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 5437491) has the molecular formula C21H15BrN2O5 and a molecular weight of 455.26 g/mol. Its IUPAC name is [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID5437491
Molecular FormulaC21H15BrN2O5
Molecular Weight455.26 g/mol
Exact Mass454.02
IUPAC Name[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(/C=N\NC(=O)c2ccc(O)cc2O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H15BrN2O5/c22-15-5-3-14(4-6-15)21(28)29-17-8-1-13(2-9-17)12-23-24-20(27)18-10-7-16(25)11-19(18)26/h1-12,25-26H,(H,24,27)/b23-12-
InChIKeyMBLSJXJHNDZGHA-FMCGGJTJSA-N
XLogP3.84
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-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-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 45054603
4-bromo-2-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 135511247
[4-bromo-2-[[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3807388
[4-[(E)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 51060901
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 4148023
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 5083790
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 3967331
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3857538
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4112598

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 5437491) is [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(/C=N\NC(=O)c2ccc(O)cc2O)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is MBLSJXJHNDZGHA-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H15BrN2O5/c22-15-5-3-14(4-6-15)21(28)29-17-8-1-13(2-9-17)12-23-24-20(27)18-10-7-16(25)11-19(18)26/h1-12,25-26H,(H,24,27)/b23-12-.
What are the key properties of [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 455.26 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(2,4-dihydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 5437491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).