ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate

C11H13F3N2O4 — CID 80546227

IUPACethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C11H13F3N2O4/c1-3-20-7(17)5-4-6-16-8(18)10(2,11(12,13)14)15-9(16)19/h4-5H,3,6H2,1-2H3,(H,15,19)/b5-4+
InChIKeyODKKURSGWJKPSJ-SNAWJCMRSA-N
MW294.23 g/mol
LogP0.98
Rot. Bonds4

About ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate

ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate (PubChem CID 80546227) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate
PubChem CID80546227
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1C(=O)NC(C)(C(F)(F)F)C1=O
InChIInChI=1S/C11H13F3N2O4/c1-3-20-7(17)5-4-6-16-8(18)10(2,11(12,13)14)15-9(16)19/h4-5H,3,6H2,1-2H3,(H,15,19)/b5-4+
InChIKeyODKKURSGWJKPSJ-SNAWJCMRSA-N
XLogP0.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate 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 ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate (CID 80546227) is ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate is CCOC(=O)/C=C/CN1C(=O)NC(C)(C(F)(F)F)C1=O.
What is the InChIKey of ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
The InChIKey is ODKKURSGWJKPSJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-3-20-7(17)5-4-6-16-8(18)10(2,11(12,13)14)15-9(16)19/h4-5H,3,6H2,1-2H3,(H,15,19)/b5-4+.
What are the key properties of ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate has a molecular weight of 294.23 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate is sourced from PubChem (CID 80546227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).