propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate

C19H19N3O6 — CID 4927284

IUPACpropyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O6/c1-2-10-27-19(24)15-6-8-17(9-7-15)28-13-18(23)21-20-12-14-4-3-5-16(11-14)22(25)26/h3-9,11-12H,2,10,13H2,1H3,(H,21,23)
InChIKeyVGVMWFZKTQXJRN-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.69
Rot. Bonds9

About propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate

propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate (PubChem CID 4927284) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
PubChem CID4927284
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Namepropyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H19N3O6/c1-2-10-27-19(24)15-6-8-17(9-7-15)28-13-18(23)21-20-12-14-4-3-5-16(11-14)22(25)26/h3-9,11-12H,2,10,13H2,1H3,(H,21,23)
InChIKeyVGVMWFZKTQXJRN-UHFFFAOYSA-N
XLogP2.69
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate 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

2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
2-(4-methylphenoxy)-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 5404935
2-(4-butylphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6873068
2-(4-chlorophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 6870633
2-(4-iodophenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 5334791
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1238281
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 5230409
[3-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6069123
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
ethyl 4-[2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678562
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate (CID 4927284) is propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NN=Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
The InChIKey is VGVMWFZKTQXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-2-10-27-19(24)15-6-8-17(9-7-15)28-13-18(23)21-20-12-14-4-3-5-16(11-14)22(25)26/h3-9,11-12H,2,10,13H2,1H3,(H,21,23).
What are the key properties of propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate?
propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate has a molecular weight of 385.38 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 4927284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).