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

C20H17FN2O2 — CID 54159384

IUPACmethyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cn2ccnc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)17-4-2-15(3-5-17)12-18(13-23-11-10-22-14-23)16-6-8-19(21)9-7-16/h2-12,14H,13H2,1H3
InChIKeyONIWERMHBIWQAY-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.05
Rot. Bonds5

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

methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate (PubChem CID 54159384) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
PubChem CID54159384
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Namemethyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(Cn2ccnc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H17FN2O2/c1-25-20(24)17-4-2-15(3-5-17)12-18(13-23-11-10-22-14-23)16-6-8-19(21)9-7-16/h2-12,14H,13H2,1H3
InChIKeyONIWERMHBIWQAY-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate (CID 54159384) is methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate is COC(=O)c1ccc(C=C(Cn2ccnc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
The InChIKey is ONIWERMHBIWQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-25-20(24)17-4-2-15(3-5-17)12-18(13-23-11-10-22-14-23)16-6-8-19(21)9-7-16/h2-12,14H,13H2,1H3.
What are the key properties of methyl 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate?
methyl 4-[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 4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoate is sourced from PubChem (CID 54159384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).