ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate

C15H14N2O3 — CID 154710943

IUPACethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1nccn1-c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-2-20-14(19)9-8-13(18)15-16-10-11-17(15)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+
InChIKeyNBEQUTVYRVXYBI-CMDGGOBGSA-N
MW270.29 g/mol
LogP2.17
Rot. Bonds5

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

ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate (PubChem CID 154710943) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate
PubChem CID154710943
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Nameethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate
SMILESCCOC(=O)/C=C/C(=O)c1nccn1-c1ccccc1
InChIInChI=1S/C15H14N2O3/c1-2-20-14(19)9-8-13(18)15-16-10-11-17(15)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+
InChIKeyNBEQUTVYRVXYBI-CMDGGOBGSA-N
XLogP2.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate (CID 154710943) is ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate is CCOC(=O)/C=C/C(=O)c1nccn1-c1ccccc1.
What is the InChIKey of ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
The InChIKey is NBEQUTVYRVXYBI-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-2-20-14(19)9-8-13(18)15-16-10-11-17(15)12-6-4-3-5-7-12/h3-11H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate?
ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate has a molecular weight of 270.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxo-4-(1-phenylimidazol-2-yl)but-2-enoate is sourced from PubChem (CID 154710943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).