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

C13H20N2O3 — CID 80579253

IUPACmethyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
SMILESCCCn1ccn(C/C=C(/CC)C(=O)OC)c1=O
InChIInChI=1S/C13H20N2O3/c1-4-7-14-9-10-15(13(14)17)8-6-11(5-2)12(16)18-3/h6,9-10H,4-5,7-8H2,1-3H3/b11-6-
InChIKeyBQHFCJFTKCSYIL-WDZFZDKYSA-N
MW252.31 g/mol
LogP1.57
Rot. Bonds6

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

methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate (PubChem CID 80579253) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
PubChem CID80579253
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
SMILESCCCn1ccn(C/C=C(/CC)C(=O)OC)c1=O
InChIInChI=1S/C13H20N2O3/c1-4-7-14-9-10-15(13(14)17)8-6-11(5-2)12(16)18-3/h6,9-10H,4-5,7-8H2,1-3H3/b11-6-
InChIKeyBQHFCJFTKCSYIL-WDZFZDKYSA-N
XLogP1.57
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.57
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-(2-oxo-3-propylimidazol-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-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate (CID 80579253) is methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate is CCCn1ccn(C/C=C(/CC)C(=O)OC)c1=O.
What is the InChIKey of methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
The InChIKey is BQHFCJFTKCSYIL-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-7-14-9-10-15(13(14)17)8-6-11(5-2)12(16)18-3/h6,9-10H,4-5,7-8H2,1-3H3/b11-6-.
What are the key properties of methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate?
methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.57, 6 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-(2-oxo-3-propylimidazol-1-yl)but-2-enoate is sourced from PubChem (CID 80579253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).