methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate

C15H14FN3O3 — CID 121456505

IUPACmethyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate
SMILESCOC(=O)C(c1ccc(C#N)cc1F)n1cncc1CCO
InChIInChI=1S/C15H14FN3O3/c1-22-15(21)14(19-9-18-8-11(19)4-5-20)12-3-2-10(7-17)6-13(12)16/h2-3,6,8-9,14,20H,4-5H2,1H3
InChIKeyNQZHDCUTHOKYRX-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.19
Rot. Bonds5

About methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate

methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate (PubChem CID 121456505) has the molecular formula C15H14FN3O3 and a molecular weight of 303.29 g/mol. Its IUPAC name is methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate
PubChem CID121456505
Molecular FormulaC15H14FN3O3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate
SMILESCOC(=O)C(c1ccc(C#N)cc1F)n1cncc1CCO
InChIInChI=1S/C15H14FN3O3/c1-22-15(21)14(19-9-18-8-11(19)4-5-20)12-3-2-10(7-17)6-13(12)16/h2-3,6,8-9,14,20H,4-5H2,1H3
InChIKeyNQZHDCUTHOKYRX-UHFFFAOYSA-N
XLogP1.19
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate?
The IUPAC name of methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate (CID 121456505) is methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate is COC(=O)C(c1ccc(C#N)cc1F)n1cncc1CCO.
What is the InChIKey of methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate?
The InChIKey is NQZHDCUTHOKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O3/c1-22-15(21)14(19-9-18-8-11(19)4-5-20)12-3-2-10(7-17)6-13(12)16/h2-3,6,8-9,14,20H,4-5H2,1H3.
What are the key properties of methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate?
methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate has a molecular weight of 303.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-2-fluorophenyl)-2-[5-(2-hydroxyethyl)imidazol-1-yl]acetate is sourced from PubChem (CID 121456505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).