methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate

C21H19FN2O2 — CID 70300722

IUPACmethyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
SMILESCOC(=O)c1cccc(CC(=CCc2ncc[nH]2)c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)18-4-2-3-15(14-18)13-17(7-10-20-23-11-12-24-20)16-5-8-19(22)9-6-16/h2-9,11-12,14H,10,13H2,1H3,(H,23,24)
InChIKeyJLBNPZSVWPRHLU-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate

methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate (PubChem CID 70300722) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
PubChem CID70300722
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Namemethyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate
SMILESCOC(=O)c1cccc(CC(=CCc2ncc[nH]2)c2ccc(F)cc2)c1
InChIInChI=1S/C21H19FN2O2/c1-26-21(25)18-4-2-3-15(14-18)13-17(7-10-20-23-11-12-24-20)16-5-8-19(22)9-6-16/h2-9,11-12,14H,10,13H2,1H3,(H,23,24)
InChIKeyJLBNPZSVWPRHLU-UHFFFAOYSA-N
XLogP4.20
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate (CID 70300722) is methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate is COC(=O)c1cccc(CC(=CCc2ncc[nH]2)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate?
The InChIKey is JLBNPZSVWPRHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-26-21(25)18-4-2-3-15(14-18)13-17(7-10-20-23-11-12-24-20)16-5-8-19(22)9-6-16/h2-9,11-12,14H,10,13H2,1H3,(H,23,24).
What are the key properties of methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate?
methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate has a molecular weight of 350.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)-4-(1H-imidazol-2-yl)but-2-enyl]benzoate is sourced from PubChem (CID 70300722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).