tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane

C16H23Br2IO3Si — CID 53255459

IUPACtert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane
SMILESCOCOc1cc(I)c(C=C(Br)Br)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H23Br2IO3Si/c1-16(2,3)23(5,6)22-14-7-11(8-15(17)18)12(19)9-13(14)21-10-20-4/h7-9H,10H2,1-6H3
InChIKeyLWJKLDFCNFXHDG-UHFFFAOYSA-N
MW578.16 g/mol
LogP6.75
Rot. Bonds6

About tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane

tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane (PubChem CID 53255459) has the molecular formula C16H23Br2IO3Si and a molecular weight of 578.16 g/mol. Its IUPAC name is tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane
PubChem CID53255459
Molecular FormulaC16H23Br2IO3Si
Molecular Weight578.16 g/mol
Exact Mass575.88
IUPAC Nametert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane
SMILESCOCOc1cc(I)c(C=C(Br)Br)cc1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H23Br2IO3Si/c1-16(2,3)23(5,6)22-14-7-11(8-15(17)18)12(19)9-13(14)21-10-20-4/h7-9H,10H2,1-6H3
InChIKeyLWJKLDFCNFXHDG-UHFFFAOYSA-N
XLogP6.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane (CID 53255459) is tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane is COCOc1cc(I)c(C=C(Br)Br)cc1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane?
The InChIKey is LWJKLDFCNFXHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2IO3Si/c1-16(2,3)23(5,6)22-14-7-11(8-15(17)18)12(19)9-13(14)21-10-20-4/h7-9H,10H2,1-6H3.
What are the key properties of tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane?
tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane has a molecular weight of 578.16 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-(2,2-dibromoethenyl)-4-iodo-2-(methoxymethoxy)phenoxy]-dimethylsilane is sourced from PubChem (CID 53255459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).