[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate

C13H12ClF3N2O5 — CID 137475468

IUPAC[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate
SMILESCOC(=O)N/N=C(/COC(C)=O)c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C13H12ClF3N2O5/c1-7(20)23-6-10(18-19-12(21)22-2)8-3-4-9(14)11(5-8)24-13(15,16)17/h3-5H,6H2,1-2H3,(H,19,21)/b18-10-
InChIKeyGFUMFZGYCIIZDP-ZDLGFXPLSA-N
MW368.70 g/mol
LogP2.86
Rot. Bonds5

About [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate

[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate (PubChem CID 137475468) has the molecular formula C13H12ClF3N2O5 and a molecular weight of 368.70 g/mol. Its IUPAC name is [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate
PubChem CID137475468
Molecular FormulaC13H12ClF3N2O5
Molecular Weight368.70 g/mol
Exact Mass368.04
IUPAC Name[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate
SMILESCOC(=O)N/N=C(/COC(C)=O)c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C13H12ClF3N2O5/c1-7(20)23-6-10(18-19-12(21)22-2)8-3-4-9(14)11(5-8)24-13(15,16)17/h3-5H,6H2,1-2H3,(H,19,21)/b18-10-
InChIKeyGFUMFZGYCIIZDP-ZDLGFXPLSA-N
XLogP2.86
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 52.86
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'}

Analyze [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate?
The IUPAC name of [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate (CID 137475468) is [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate.
What is the SMILES notation for [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate?
The canonical SMILES for [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate is COC(=O)N/N=C(/COC(C)=O)c1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate?
The InChIKey is GFUMFZGYCIIZDP-ZDLGFXPLSA-N. The full InChI is InChI=1S/C13H12ClF3N2O5/c1-7(20)23-6-10(18-19-12(21)22-2)8-3-4-9(14)11(5-8)24-13(15,16)17/h3-5H,6H2,1-2H3,(H,19,21)/b18-10-.
What are the key properties of [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate?
[(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate has a molecular weight of 368.70 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[4-chloro-3-(trifluoromethoxy)phenyl]-2-(methoxycarbonylhydrazinylidene)ethyl] acetate is sourced from PubChem (CID 137475468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).