3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile

C17H18ClNOSi — CID 614394

IUPAC3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile
SMILESC[Si](C)(CCC#N)Oc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C17H18ClNOSi/c1-21(2,12-6-11-19)20-17-10-9-15(13-16(17)18)14-7-4-3-5-8-14/h3-5,7-10,13H,6,12H2,1-2H3
InChIKeyLEMRIKGXULWYTI-UHFFFAOYSA-N
MW315.88 g/mol
LogP5.50
Rot. Bonds5

About 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile

3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile (PubChem CID 614394) has the molecular formula C17H18ClNOSi and a molecular weight of 315.88 g/mol. Its IUPAC name is 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile
PubChem CID614394
Molecular FormulaC17H18ClNOSi
Molecular Weight315.88 g/mol
Exact Mass315.08
IUPAC Name3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile
SMILESC[Si](C)(CCC#N)Oc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C17H18ClNOSi/c1-21(2,12-6-11-19)20-17-10-9-15(13-16(17)18)14-7-4-3-5-8-14/h3-5,7-10,13H,6,12H2,1-2H3
InChIKeyLEMRIKGXULWYTI-UHFFFAOYSA-N
XLogP5.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.88
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile?
The IUPAC name of 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile (CID 614394) is 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile?
The canonical SMILES for 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile is C[Si](C)(CCC#N)Oc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile?
The InChIKey is LEMRIKGXULWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOSi/c1-21(2,12-6-11-19)20-17-10-9-15(13-16(17)18)14-7-4-3-5-8-14/h3-5,7-10,13H,6,12H2,1-2H3.
What are the key properties of 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile?
3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile has a molecular weight of 315.88 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-phenylphenoxy)-dimethylsilyl]propanenitrile is sourced from PubChem (CID 614394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).