ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate

C16H18N2O2 — CID 47393875

IUPACethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C)cc1)c1nccn1C
InChIInChI=1S/C16H18N2O2/c1-4-20-16(19)14(15-17-9-10-18(15)3)11-13-7-5-12(2)6-8-13/h5-11H,4H2,1-3H3
InChIKeyJHJSGQXQWNHYFC-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate

ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 47393875) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
PubChem CID47393875
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(C)cc1)c1nccn1C
InChIInChI=1S/C16H18N2O2/c1-4-20-16(19)14(15-17-9-10-18(15)3)11-13-7-5-12(2)6-8-13/h5-11H,4H2,1-3H3
InChIKeyJHJSGQXQWNHYFC-UHFFFAOYSA-N
XLogP2.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-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 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate (CID 47393875) is ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)C(=Cc1ccc(C)cc1)c1nccn1C.
What is the InChIKey of ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is JHJSGQXQWNHYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-20-16(19)14(15-17-9-10-18(15)3)11-13-7-5-12(2)6-8-13/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate?
ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methylimidazol-2-yl)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 47393875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).