[(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate

C14H13FN2O2 — CID 55475098

IUPAC[(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESC/C=C/COC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2/c1-2-3-8-19-14(18)13-9-16-10-17(13)12-6-4-11(15)5-7-12/h2-7,9-10H,8H2,1H3/b3-2+
InChIKeyKNZJBFBLGXFXJF-NSCUHMNNSA-N
MW260.27 g/mol
LogP2.74
Rot. Bonds4

About [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate

[(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate (PubChem CID 55475098) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
PubChem CID55475098
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name[(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate
SMILESC/C=C/COC(=O)c1cncn1-c1ccc(F)cc1
InChIInChI=1S/C14H13FN2O2/c1-2-3-8-19-14(18)13-9-16-10-17(13)12-6-4-11(15)5-7-12/h2-7,9-10H,8H2,1H3/b3-2+
InChIKeyKNZJBFBLGXFXJF-NSCUHMNNSA-N
XLogP2.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The IUPAC name of [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate (CID 55475098) is [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The canonical SMILES for [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate is C/C=C/COC(=O)c1cncn1-c1ccc(F)cc1.
What is the InChIKey of [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
The InChIKey is KNZJBFBLGXFXJF-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-2-3-8-19-14(18)13-9-16-10-17(13)12-6-4-11(15)5-7-12/h2-7,9-10H,8H2,1H3/b3-2+.
What are the key properties of [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate?
[(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate has a molecular weight of 260.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 3-(4-fluorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 55475098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).