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

C20H17FN2O2 — CID 54470991

IUPACmethyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(C=C(Cn2ccnc2)c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)17-4-2-3-15(11-17)12-18(13-23-10-9-22-14-23)16-5-7-19(21)8-6-16/h2-12,14H,13H2,1H3
InChIKeyXIIQUOKJQUHFMF-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.05
Rot. Bonds5

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

methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate (PubChem CID 54470991) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
PubChem CID54470991
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(C=C(Cn2ccnc2)c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)17-4-2-3-15(11-17)12-18(13-23-10-9-22-14-23)16-5-7-19(21)8-6-16/h2-12,14H,13H2,1H3
InChIKeyXIIQUOKJQUHFMF-UHFFFAOYSA-N
XLogP4.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]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 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate (CID 54470991) is methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate is COC(=O)c1cccc(C=C(Cn2ccnc2)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The InChIKey is XIIQUOKJQUHFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)17-4-2-3-15(11-17)12-18(13-23-10-9-22-14-23)16-5-7-19(21)8-6-16/h2-12,14H,13H2,1H3.
What are the key properties of methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate has a molecular weight of 336.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate is sourced from PubChem (CID 54470991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).