methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate

C18H14F3NO4 — CID 22846608

IUPACmethyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1/C(C)=N/Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO4/c1-11(14-8-3-4-9-15(14)16(23)17(24)25-2)22-26-13-7-5-6-12(10-13)18(19,20)21/h3-10H,1-2H3/b22-11+
InChIKeyYPUMARCJVUDGPQ-SSDVNMTOSA-N
MW365.31 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate

methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate (PubChem CID 22846608) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate
PubChem CID22846608
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Namemethyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1/C(C)=N/Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3NO4/c1-11(14-8-3-4-9-15(14)16(23)17(24)25-2)22-26-13-7-5-6-12(10-13)18(19,20)21/h3-10H,1-2H3/b22-11+
InChIKeyYPUMARCJVUDGPQ-SSDVNMTOSA-N
XLogP3.86
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate 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 methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate (CID 22846608) is methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccccc1/C(C)=N/Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate?
The InChIKey is YPUMARCJVUDGPQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-11(14-8-3-4-9-15(14)16(23)17(24)25-2)22-26-13-7-5-6-12(10-13)18(19,20)21/h3-10H,1-2H3/b22-11+.
What are the key properties of methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate?
methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate has a molecular weight of 365.31 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 22846608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).