ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate

C12H18N2O2 — CID 80546026

IUPACethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate
SMILESCCCc1nccn1C/C=C/C(=O)OCC
InChIInChI=1S/C12H18N2O2/c1-3-6-11-13-8-10-14(11)9-5-7-12(15)16-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3/b7-5+
InChIKeyYXPANPARJJXTTD-FNORWQNLSA-N
MW222.29 g/mol
LogP1.95
Rot. Bonds6

About ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate

ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate (PubChem CID 80546026) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate
PubChem CID80546026
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate
SMILESCCCc1nccn1C/C=C/C(=O)OCC
InChIInChI=1S/C12H18N2O2/c1-3-6-11-13-8-10-14(11)9-5-7-12(15)16-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3/b7-5+
InChIKeyYXPANPARJJXTTD-FNORWQNLSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
CID 80549034
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
CID 114650558
ethyl 3-(2-aminoimidazol-1-yl)prop-2-enoate
CID 3658739
ethyl (E)-4-(4-fluoroindol-1-yl)but-2-enoate
CID 82792156
ethyl 2-[(1-ethylimidazol-2-yl)methyl]pentanoate
CID 83043651
1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-propylimidazole
CID 113427513
ethyl (E)-4-(3,4,5-trimethylpyrazol-1-yl)but-2-enoate
CID 80546646
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl 6-methylhepta-2,5-dienoate
CID 71346982
1-[(E)-3-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)prop-2-enyl]-2-propylimidazole
CID 139924540
1-ethyl-2-propylimidazole;4-methylbenzenesulfonic acid
CID 175780532
2-ethyl-1-[(E)-3-(4-methylphenyl)prop-2-enyl]imidazole
CID 164877049

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate (CID 80546026) is ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate is CCCc1nccn1C/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate?
The InChIKey is YXPANPARJJXTTD-FNORWQNLSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-6-11-13-8-10-14(11)9-5-7-12(15)16-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate?
ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate has a molecular weight of 222.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-propylimidazol-1-yl)but-2-enoate is sourced from PubChem (CID 80546026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).