2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile

C23H31NO3Si — CID 66939973

IUPAC2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile
SMILESCC[Si](CC)(CC)Oc1ccc(C(C#N)OCOc2c(C)cccc2C)cc1
InChIInChI=1S/C23H31NO3Si/c1-6-28(7-2,8-3)27-21-14-12-20(13-15-21)22(16-24)25-17-26-23-18(4)10-9-11-19(23)5/h9-15,22H,6-8,17H2,1-5H3
InChIKeyKLIBYOLDPBQDES-UHFFFAOYSA-N
MW397.59 g/mol
LogP6.31
Rot. Bonds10

About 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile

2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile (PubChem CID 66939973) has the molecular formula C23H31NO3Si and a molecular weight of 397.59 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile
PubChem CID66939973
Molecular FormulaC23H31NO3Si
Molecular Weight397.59 g/mol
Exact Mass397.21
IUPAC Name2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile
SMILESCC[Si](CC)(CC)Oc1ccc(C(C#N)OCOc2c(C)cccc2C)cc1
InChIInChI=1S/C23H31NO3Si/c1-6-28(7-2,8-3)27-21-14-12-20(13-15-21)22(16-24)25-17-26-23-18(4)10-9-11-19(23)5/h9-15,22H,6-8,17H2,1-5H3
InChIKeyKLIBYOLDPBQDES-UHFFFAOYSA-N
XLogP6.31
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile?
The IUPAC name of 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile (CID 66939973) is 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile is CC[Si](CC)(CC)Oc1ccc(C(C#N)OCOc2c(C)cccc2C)cc1.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile?
The InChIKey is KLIBYOLDPBQDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3Si/c1-6-28(7-2,8-3)27-21-14-12-20(13-15-21)22(16-24)25-17-26-23-18(4)10-9-11-19(23)5/h9-15,22H,6-8,17H2,1-5H3.
What are the key properties of 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile?
2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile has a molecular weight of 397.59 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)methoxy]-2-(4-triethylsilyloxyphenyl)acetonitrile is sourced from PubChem (CID 66939973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).