4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile

C32H31NOSi — CID 132576551

IUPAC4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile
SMILESC[C@H](/C=C/[Si](C)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C32H31NOSi/c1-26(22-23-35(2,30-14-8-4-9-15-30)31-16-10-5-11-17-31)32(29-20-18-27(24-33)19-21-29)34-25-28-12-6-3-7-13-28/h3-23,26,32H,25H2,1-2H3/b23-22+/t26-,32+/m1/s1
InChIKeyJHKGIOLVSLYSKQ-ZLBUZLOGSA-N
MW473.69 g/mol
LogP6.44
Rot. Bonds9

About 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile

4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile (PubChem CID 132576551) has the molecular formula C32H31NOSi and a molecular weight of 473.69 g/mol. Its IUPAC name is 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile
PubChem CID132576551
Molecular FormulaC32H31NOSi
Molecular Weight473.69 g/mol
Exact Mass473.22
IUPAC Name4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile
SMILESC[C@H](/C=C/[Si](C)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C32H31NOSi/c1-26(22-23-35(2,30-14-8-4-9-15-30)31-16-10-5-11-17-31)32(29-20-18-27(24-33)19-21-29)34-25-28-12-6-3-7-13-28/h3-23,26,32H,25H2,1-2H3/b23-22+/t26-,32+/m1/s1
InChIKeyJHKGIOLVSLYSKQ-ZLBUZLOGSA-N
XLogP6.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 56.44
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 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile?
The IUPAC name of 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile (CID 132576551) is 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile.
What is the SMILES notation for 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile?
The canonical SMILES for 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile is C[C@H](/C=C/[Si](C)(c1ccccc1)c1ccccc1)[C@H](OCc1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile?
The InChIKey is JHKGIOLVSLYSKQ-ZLBUZLOGSA-N. The full InChI is InChI=1S/C32H31NOSi/c1-26(22-23-35(2,30-14-8-4-9-15-30)31-16-10-5-11-17-31)32(29-20-18-27(24-33)19-21-29)34-25-28-12-6-3-7-13-28/h3-23,26,32H,25H2,1-2H3/b23-22+/t26-,32+/m1/s1.
What are the key properties of 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile?
4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile has a molecular weight of 473.69 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,1S,2R)-2-methyl-4-[methyl(diphenyl)silyl]-1-phenylmethoxybut-3-enyl]benzonitrile is sourced from PubChem (CID 132576551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).