[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

C21H16BrN3O4 — CID 6138569

IUPAC[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCOc1cccc(/C=N\NC(=O)c2ccncc2)c1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O4/c1-28-18-4-2-3-16(13-24-25-20(26)14-9-11-23-12-10-14)19(18)29-21(27)15-5-7-17(22)8-6-15/h2-13H,1H3,(H,25,26)/b24-13-
InChIKeyPITNOTVFPPNUQJ-CFRMEGHHSA-N
MW454.28 g/mol
LogP3.84
Rot. Bonds6

About [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate

[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 6138569) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID6138569
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
SMILESCOc1cccc(/C=N\NC(=O)c2ccncc2)c1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O4/c1-28-18-4-2-3-16(13-24-25-20(26)14-9-11-23-12-10-14)19(18)29-21(27)15-5-7-17(22)8-6-15/h2-13H,1H3,(H,25,26)/b24-13-
InChIKeyPITNOTVFPPNUQJ-CFRMEGHHSA-N
XLogP3.84
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 53.84
H-Bond Donors ≤ 51
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 [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)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

chloroform;N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 139060030
N-[(Z)-[2-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 9015092
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
N-[(4-methoxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide
CID 904375
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224
[2,4-dibromo-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 6058825
manganese(2+);[2-methoxy-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]oxidanium
CID 50910170
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 9015072
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate (CID 6138569) is [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is COc1cccc(/C=N\NC(=O)c2ccncc2)c1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is PITNOTVFPPNUQJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-28-18-4-2-3-16(13-24-25-20(26)14-9-11-23-12-10-14)19(18)29-21(27)15-5-7-17(22)8-6-15/h2-13H,1H3,(H,25,26)/b24-13-.
What are the key properties of [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate?
[2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 454.28 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-6-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6138569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).