2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile

C25H26INO3Si — CID 10506695

IUPAC2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile
SMILESCC(C)(C)[Si](OCc1cc(O)c(I)cc1OCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26INO3Si/c1-25(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-18-19-16-23(28)22(26)17-24(19)29-15-14-27/h4-13,16-17,28H,15,18H2,1-3H3
InChIKeyPVKFBNNSHLWTEM-UHFFFAOYSA-N
MW543.48 g/mol
LogP4.98
Rot. Bonds7

About 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile

2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile (PubChem CID 10506695) has the molecular formula C25H26INO3Si and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile
PubChem CID10506695
Molecular FormulaC25H26INO3Si
Molecular Weight543.48 g/mol
Exact Mass543.07
IUPAC Name2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile
SMILESCC(C)(C)[Si](OCc1cc(O)c(I)cc1OCC#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26INO3Si/c1-25(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-18-19-16-23(28)22(26)17-24(19)29-15-14-27/h4-13,16-17,28H,15,18H2,1-3H3
InChIKeyPVKFBNNSHLWTEM-UHFFFAOYSA-N
XLogP4.98
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-5-phenylmethoxyphenyl]methyl]-2-iodo-4-phenylmethoxyphenol
CID 10843132
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutanenitrile
CID 78163046
2-[3-bromo-4-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]benzonitrile
CID 131720219
[tert-butyl(diphenyl)silyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]benzoate
CID 11169578
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]-phenylmethanol
CID 102217007
[4-(bromomethyl)-2-methoxyphenyl]methoxy-tert-butyl-diphenylsilane
CID 171654224
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylbutanenitrile
CID 135070685
2-bromo-6-[[tert-butyl(diphenyl)silyl]oxymethyl]aniline
CID 153278666
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-cyano-2-(dimethylamino)-N-methylbenzamide
CID 22929733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile?
The IUPAC name of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile (CID 10506695) is 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile is CC(C)(C)[Si](OCc1cc(O)c(I)cc1OCC#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile?
The InChIKey is PVKFBNNSHLWTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26INO3Si/c1-25(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-18-19-16-23(28)22(26)17-24(19)29-15-14-27/h4-13,16-17,28H,15,18H2,1-3H3.
What are the key properties of 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile?
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile has a molecular weight of 543.48 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-5-iodophenoxy]acetonitrile is sourced from PubChem (CID 10506695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).