tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane

C21H29IOSi — CID 87181942

IUPACtert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane
SMILESCC(O[Si](C)(C)C(C)(C)C)/C(=C/I)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H29IOSi/c1-16(23-24(5,6)21(2,3)4)20(15-22)14-17-11-12-18-9-7-8-10-19(18)13-17/h7-13,15-16H,14H2,1-6H3/b20-15+
InChIKeyOLBIDJCJIDYTGH-HMMYKYKNSA-N
MW452.45 g/mol
LogP7.11
Rot. Bonds5

About tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane

tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane (PubChem CID 87181942) has the molecular formula C21H29IOSi and a molecular weight of 452.45 g/mol. Its IUPAC name is tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane
PubChem CID87181942
Molecular FormulaC21H29IOSi
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC Nametert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane
SMILESCC(O[Si](C)(C)C(C)(C)C)/C(=C/I)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H29IOSi/c1-16(23-24(5,6)21(2,3)4)20(15-22)14-17-11-12-18-9-7-8-10-19(18)13-17/h7-13,15-16H,14H2,1-6H3/b20-15+
InChIKeyOLBIDJCJIDYTGH-HMMYKYKNSA-N
XLogP7.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylbutan-2-one
CID 101209372
tert-butyl-dimethyl-[(2S)-3-methylidene-5-phenylpentan-2-yl]oxysilane
CID 101349147
iodo 2-naphthalen-2-ylacetate
CID 129274840
CID 162695032
CID 162695032
2,3-dimethyl-1-naphthalen-2-ylbutan-2-ol
CID 57195699
benzyl (2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoate
CID 176759089
1-[tert-butyl(dimethyl)silyl]oxy-1-[2-(naphthalen-2-ylmethoxy)phenyl]ethanol
CID 57259502
[(E,2R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylhex-3-en-2-yl]carbamic acid
CID 142626458
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-naphthalen-2-ylpent-4-en-2-yl]-2-nitrobenzenesulfonamide
CID 11562744
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
N-[(2R)-2-hydroxypropyl]-2-naphthalen-2-ylacetamide
CID 83032079
tert-butyl-dimethyl-(1-naphthalen-2-ylprop-1-enoxy)silane
CID 67471172

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane (CID 87181942) is tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane is CC(O[Si](C)(C)C(C)(C)C)/C(=C/I)Cc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane?
The InChIKey is OLBIDJCJIDYTGH-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H29IOSi/c1-16(23-24(5,6)21(2,3)4)20(15-22)14-17-11-12-18-9-7-8-10-19(18)13-17/h7-13,15-16H,14H2,1-6H3/b20-15+.
What are the key properties of tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane has a molecular weight of 452.45 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-4-iodo-3-(naphthalen-2-ylmethyl)but-3-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 87181942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).