methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate

C12H18N2O3 — CID 80579280

IUPACmethyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate
SMILESCC/C(=C/Cn1ccn(CC)c1=O)C(=O)OC
InChIInChI=1S/C12H18N2O3/c1-4-10(11(15)17-3)6-7-14-9-8-13(5-2)12(14)16/h6,8-9H,4-5,7H2,1-3H3/b10-6-
InChIKeyQAYRIYYJACOQRW-POHAHGRESA-N
MW238.29 g/mol
LogP1.18
Rot. Bonds5

About methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate

methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate (PubChem CID 80579280) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate
PubChem CID80579280
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate
SMILESCC/C(=C/Cn1ccn(CC)c1=O)C(=O)OC
InChIInChI=1S/C12H18N2O3/c1-4-10(11(15)17-3)6-7-14-9-8-13(5-2)12(14)16/h6,8-9H,4-5,7H2,1-3H3/b10-6-
InChIKeyQAYRIYYJACOQRW-POHAHGRESA-N
XLogP1.18
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-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 (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate (CID 80579280) is methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate is CC/C(=C/Cn1ccn(CC)c1=O)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate?
The InChIKey is QAYRIYYJACOQRW-POHAHGRESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-10(11(15)17-3)6-7-14-9-8-13(5-2)12(14)16/h6,8-9H,4-5,7H2,1-3H3/b10-6-.
What are the key properties of methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate?
methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(3-ethyl-2-oxoimidazol-1-yl)but-2-enoate is sourced from PubChem (CID 80579280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).