methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate

C21H19F3N2O2 — CID 67620149

IUPACmethyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ncc[nH]2)c2c(C(F)(F)F)ccc(C)c2C)cc1
InChIInChI=1S/C21H19F3N2O2/c1-12-4-9-16(21(22,23)24)17(13(12)2)18(19-25-10-11-26-19)14-5-7-15(8-6-14)20(27)28-3/h4-11,18H,1-3H3,(H,25,26)
InChIKeyLCXYYGNIVUZHSQ-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.01
Rot. Bonds4

About methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate

methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate (PubChem CID 67620149) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate
PubChem CID67620149
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Namemethyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ncc[nH]2)c2c(C(F)(F)F)ccc(C)c2C)cc1
InChIInChI=1S/C21H19F3N2O2/c1-12-4-9-16(21(22,23)24)17(13(12)2)18(19-25-10-11-26-19)14-5-7-15(8-6-14)20(27)28-3/h4-11,18H,1-3H3,(H,25,26)
InChIKeyLCXYYGNIVUZHSQ-UHFFFAOYSA-N
XLogP5.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate (CID 67620149) is methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate is COC(=O)c1ccc(C(c2ncc[nH]2)c2c(C(F)(F)F)ccc(C)c2C)cc1.
What is the InChIKey of methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate?
The InChIKey is LCXYYGNIVUZHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-12-4-9-16(21(22,23)24)17(13(12)2)18(19-25-10-11-26-19)14-5-7-15(8-6-14)20(27)28-3/h4-11,18H,1-3H3,(H,25,26).
What are the key properties of methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate?
methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate has a molecular weight of 388.39 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2,3-dimethyl-6-(trifluoromethyl)phenyl]-(1H-imidazol-2-yl)methyl]benzoate is sourced from PubChem (CID 67620149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).