methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate

C14H12FN3O2 — CID 70179694

IUPACmethyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(C#N)c(F)c1)c1cnc[nH]1
InChIInChI=1S/C14H12FN3O2/c1-20-14(19)11(13-7-17-8-18-13)4-9-2-3-10(6-16)12(15)5-9/h2-3,5,7-8,11H,4H2,1H3,(H,17,18)
InChIKeyJIVYJJXJAYCZBI-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.92
Rot. Bonds4

About methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate

methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate (PubChem CID 70179694) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate
PubChem CID70179694
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Namemethyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(C#N)c(F)c1)c1cnc[nH]1
InChIInChI=1S/C14H12FN3O2/c1-20-14(19)11(13-7-17-8-18-13)4-9-2-3-10(6-16)12(15)5-9/h2-3,5,7-8,11H,4H2,1H3,(H,17,18)
InChIKeyJIVYJJXJAYCZBI-UHFFFAOYSA-N
XLogP1.92
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate (CID 70179694) is methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate is COC(=O)C(Cc1ccc(C#N)c(F)c1)c1cnc[nH]1.
What is the InChIKey of methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate?
The InChIKey is JIVYJJXJAYCZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-20-14(19)11(13-7-17-8-18-13)4-9-2-3-10(6-16)12(15)5-9/h2-3,5,7-8,11H,4H2,1H3,(H,17,18).
What are the key properties of methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate?
methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate has a molecular weight of 273.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-3-fluorophenyl)-2-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 70179694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).