methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

C15H13F3N2O5S — CID 18399498

IUPACmethyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(/C=C/Cn2ccnc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O5S/c1-24-14(21)12-5-4-11(3-2-7-20-8-6-19-10-20)9-13(12)25-26(22,23)15(16,17)18/h2-6,8-10H,7H2,1H3/b3-2+
InChIKeyBPZQRJLIRLRWGH-NSCUHMNNSA-N
MW390.34 g/mol
LogP2.61
Rot. Bonds6

About methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate

methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 18399498) has the molecular formula C15H13F3N2O5S and a molecular weight of 390.34 g/mol. Its IUPAC name is methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID18399498
Molecular FormulaC15H13F3N2O5S
Molecular Weight390.34 g/mol
Exact Mass390.05
IUPAC Namemethyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(/C=C/Cn2ccnc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O5S/c1-24-14(21)12-5-4-11(3-2-7-20-8-6-19-10-20)9-13(12)25-26(22,23)15(16,17)18/h2-6,8-10H,7H2,1H3/b3-2+
InChIKeyBPZQRJLIRLRWGH-NSCUHMNNSA-N
XLogP2.61
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate 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 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate (CID 18399498) is methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(/C=C/Cn2ccnc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is BPZQRJLIRLRWGH-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H13F3N2O5S/c1-24-14(21)12-5-4-11(3-2-7-20-8-6-19-10-20)9-13(12)25-26(22,23)15(16,17)18/h2-6,8-10H,7H2,1H3/b3-2+.
What are the key properties of methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 390.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-imidazol-1-ylprop-1-enyl]-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 18399498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).