2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol

C12H13NO2 — CID 171571769

IUPAC2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol
SMILES[2H]c1c([2H])c([2H])c(-c2nc(CCO)c(C([2H])([2H])[2H])o2)c([2H])c1[2H]
InChIInChI=1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3/i1D3,2D,3D,4D,5D,6D
InChIKeyJYWHQBLLIBQGCU-JGUCLWPXSA-N
MW211.29 g/mol
LogP2.18
Rot. Bonds4

About 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol

2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol (PubChem CID 171571769) has the molecular formula C12H13NO2 and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol
PubChem CID171571769
Molecular FormulaC12H13NO2
Molecular Weight211.29 g/mol
Exact Mass211.14
IUPAC Name2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol
SMILES[2H]c1c([2H])c([2H])c(-c2nc(CCO)c(C([2H])([2H])[2H])o2)c([2H])c1[2H]
InChIInChI=1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3/i1D3,2D,3D,4D,5D,6D
InChIKeyJYWHQBLLIBQGCU-JGUCLWPXSA-N
XLogP2.18
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol with MolForge

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Related Compounds

2-[5-methyl-2-(2,3,4,5,6-pentadeuteriophenyl)-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 171571795
2-[2-(3,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 82220028
2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 58979003
2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
CID 25147932
2-(2-phenyl-5-propan-2-yl-1,3-oxazol-4-yl)ethanol
CID 70178572
2-[5-ethyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethanol
CID 18376373
4-(5-bromopentyl)-5-methyl-2-phenyl-1,3-oxazole;5-(5-methyl-2-phenyl-1,3-oxazol-4-yl)pentan-1-ol
CID 159710828
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
2-[4-(2-hydroxyethyl)-5-methyl-1,3-oxazol-2-yl]-1-benzothiophen-5-ol
CID 139663021
2-fluoro-3-indol-1-yl-2-phenylpropanoic acid;2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol
CID 142216280
2-(4-tert-butylphenyl)-5-methyl-4-propyl-1,3-oxazole
CID 59026488
2-(4-bromophenyl)-4-(2-iodoethyl)-5-methyl-1,3-oxazole
CID 58951394

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol?
The IUPAC name of 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol (CID 171571769) is 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol.
What is the SMILES notation for 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol?
The canonical SMILES for 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol is [2H]c1c([2H])c([2H])c(-c2nc(CCO)c(C([2H])([2H])[2H])o2)c([2H])c1[2H].
What is the InChIKey of 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol?
The InChIKey is JYWHQBLLIBQGCU-JGUCLWPXSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3/i1D3,2D,3D,4D,5D,6D.
What are the key properties of 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol?
2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol has a molecular weight of 211.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,4,5,6-pentadeuteriophenyl)-5-(trideuteriomethyl)-1,3-oxazol-4-yl]ethanol is sourced from PubChem (CID 171571769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).