2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile

C23H31NO3Si — CID 87211646

IUPAC2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile
SMILESCC[Si](CC)(CC)Oc1ccc(C(O)C#N)c(COc2c(C)cccc2C)c1
InChIInChI=1S/C23H31NO3Si/c1-6-28(7-2,8-3)27-20-12-13-21(22(25)15-24)19(14-20)16-26-23-17(4)10-9-11-18(23)5/h9-14,22,25H,6-8,16H2,1-5H3
InChIKeySCAGBQUYHBKUFO-UHFFFAOYSA-N
MW397.59 g/mol
LogP5.82
Rot. Bonds9

About 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile

2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile (PubChem CID 87211646) has the molecular formula C23H31NO3Si and a molecular weight of 397.59 g/mol. Its IUPAC name is 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile
PubChem CID87211646
Molecular FormulaC23H31NO3Si
Molecular Weight397.59 g/mol
Exact Mass397.21
IUPAC Name2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile
SMILESCC[Si](CC)(CC)Oc1ccc(C(O)C#N)c(COc2c(C)cccc2C)c1
InChIInChI=1S/C23H31NO3Si/c1-6-28(7-2,8-3)27-20-12-13-21(22(25)15-24)19(14-20)16-26-23-17(4)10-9-11-18(23)5/h9-14,22,25H,6-8,16H2,1-5H3
InChIKeySCAGBQUYHBKUFO-UHFFFAOYSA-N
XLogP5.82
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile
CID 66939973
2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxybenzaldehyde
CID 87211698
1-bromo-2-[(2,6-dimethylphenoxy)methyl]-4-methoxybenzene
CID 65326131
1-[2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxyphenyl]-2-iminoethanone
CID 123386972
4-[[3-[(1R)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930193
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
ethane;2-ethoxy-1,3-dimethylbenzene
CID 91163284
benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
CID 87367032
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
4-[(2,6-dimethylphenoxy)methyl]-3-methylbenzenecarbothioamide
CID 114482196
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
2-ethoxy-1,3-dimethylbenzene;trichloroalumane
CID 175224495

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile?
The IUPAC name of 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile (CID 87211646) is 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile.
What is the SMILES notation for 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile?
The canonical SMILES for 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile is CC[Si](CC)(CC)Oc1ccc(C(O)C#N)c(COc2c(C)cccc2C)c1.
What is the InChIKey of 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile?
The InChIKey is SCAGBQUYHBKUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3Si/c1-6-28(7-2,8-3)27-20-12-13-21(22(25)15-24)19(14-20)16-26-23-17(4)10-9-11-18(23)5/h9-14,22,25H,6-8,16H2,1-5H3.
What are the key properties of 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile?
2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile has a molecular weight of 397.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dimethylphenoxy)methyl]-4-triethylsilyloxyphenyl]-2-hydroxyacetonitrile is sourced from PubChem (CID 87211646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).