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

C12H15F3N2O4 — CID 77101402

IUPACmethyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate
SMILESCCC(=CCN1C(=O)NC(C)(C(F)(F)F)C1=O)C(=O)OC
InChIInChI=1S/C12H15F3N2O4/c1-4-7(8(18)21-3)5-6-17-9(19)11(2,12(13,14)15)16-10(17)20/h5H,4,6H2,1-3H3,(H,16,20)
InChIKeyNNLRRFRALMBLDM-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.37
Rot. Bonds4

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

methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate (PubChem CID 77101402) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate
PubChem CID77101402
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Namemethyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate
SMILESCCC(=CCN1C(=O)NC(C)(C(F)(F)F)C1=O)C(=O)OC
InChIInChI=1S/C12H15F3N2O4/c1-4-7(8(18)21-3)5-6-17-9(19)11(2,12(13,14)15)16-10(17)20/h5H,4,6H2,1-3H3,(H,16,20)
InChIKeyNNLRRFRALMBLDM-UHFFFAOYSA-N
XLogP1.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.37
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 methyl 2-ethyl-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 methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate (CID 77101402) is methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate is CCC(=CCN1C(=O)NC(C)(C(F)(F)F)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
The InChIKey is NNLRRFRALMBLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-4-7(8(18)21-3)5-6-17-9(19)11(2,12(13,14)15)16-10(17)20/h5H,4,6H2,1-3H3,(H,16,20).
What are the key properties of methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate?
methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate has a molecular weight of 308.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[4-methyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-1-yl]but-2-enoate is sourced from PubChem (CID 77101402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).