triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one

C21H33F5GeO7Si — CID 87485337

IUPACtriethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one
SMILESC=CC(=O)[Si](OCC)(OCC)OCC.CCO[Ge](OCC)(OCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H15F5GeO3.C9H18O4Si/c1-4-19-18(20-5-2,21-6-3)12-10(16)8(14)7(13)9(15)11(12)17;1-5-9(10)14(11-6-2,12-7-3)13-8-4/h4-6H2,1-3H3;5H,1,6-8H2,2-4H3
InChIKeyQYALMOZMCWSZBM-UHFFFAOYSA-N
MW593.17 g/mol
LogP3.97
Rot. Bonds15

About triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one

triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one (PubChem CID 87485337) has the molecular formula C21H33F5GeO7Si and a molecular weight of 593.17 g/mol. Its IUPAC name is triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one.

Molecular Properties

Compound Nametriethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one
PubChem CID87485337
Molecular FormulaC21H33F5GeO7Si
Molecular Weight593.17 g/mol
Exact Mass594.11
IUPAC Nametriethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one
SMILESC=CC(=O)[Si](OCC)(OCC)OCC.CCO[Ge](OCC)(OCC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H15F5GeO3.C9H18O4Si/c1-4-19-18(20-5-2,21-6-3)12-10(16)8(14)7(13)9(15)11(12)17;1-5-9(10)14(11-6-2,12-7-3)13-8-4/h4-6H2,1-3H3;5H,1,6-8H2,2-4H3
InChIKeyQYALMOZMCWSZBM-UHFFFAOYSA-N
XLogP3.97
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.17
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one?
The IUPAC name of triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one (CID 87485337) is triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one.
What is the SMILES notation for triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one?
The canonical SMILES for triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one is C=CC(=O)[Si](OCC)(OCC)OCC.CCO[Ge](OCC)(OCC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one?
The InChIKey is QYALMOZMCWSZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5GeO3.C9H18O4Si/c1-4-19-18(20-5-2,21-6-3)12-10(16)8(14)7(13)9(15)11(12)17;1-5-9(10)14(11-6-2,12-7-3)13-8-4/h4-6H2,1-3H3;5H,1,6-8H2,2-4H3.
What are the key properties of triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one?
triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one has a molecular weight of 593.17 g/mol, XLogP of 3.97, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-(2,3,4,5,6-pentafluorophenyl)germane;1-triethoxysilylprop-2-en-1-one is sourced from PubChem (CID 87485337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).