[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

C24H21BrN2O6 — CID 71951577

IUPAC[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C=NNC(=O)c3cccc(Br)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H21BrN2O6/c1-30-20-12-17(13-21(31-2)22(20)32-3)24(29)33-19-9-7-15(8-10-19)14-26-27-23(28)16-5-4-6-18(25)11-16/h4-14H,1-3H3,(H,27,28)
InChIKeyFOKIBIRDLYXBHI-UHFFFAOYSA-N
MW513.34 g/mol
LogP4.46
Rot. Bonds8

About [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate

[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 71951577) has the molecular formula C24H21BrN2O6 and a molecular weight of 513.34 g/mol. Its IUPAC name is [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID71951577
Molecular FormulaC24H21BrN2O6
Molecular Weight513.34 g/mol
Exact Mass512.06
IUPAC Name[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc(C=NNC(=O)c3cccc(Br)c3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H21BrN2O6/c1-30-20-12-17(13-21(31-2)22(20)32-3)24(29)33-19-9-7-15(8-10-19)14-26-27-23(28)16-5-4-6-18(25)11-16/h4-14H,1-3H3,(H,27,28)
InChIKeyFOKIBIRDLYXBHI-UHFFFAOYSA-N
XLogP4.46
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate 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-[(Z)-(benzoylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6130211
[4-[(E)-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6162958
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3497744
[4-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 28628563
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3793766
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[4-[[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4071128
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 71951577) is [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc(C=NNC(=O)c3cccc(Br)c3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is FOKIBIRDLYXBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O6/c1-30-20-12-17(13-21(31-2)22(20)32-3)24(29)33-19-9-7-15(8-10-19)14-26-27-23(28)16-5-4-6-18(25)11-16/h4-14H,1-3H3,(H,27,28).
What are the key properties of [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate?
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 513.34 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 71951577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).