ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate

C21H23F7O3Si — CID 177466391

IUPACethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate
SMILESCCOC(=O)CC(O[Si](C)(C)C(C)(C)C)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C21H23F7O3Si/c1-7-30-10(29)8-9(31-32(5,6)21(2,3)4)11-14(22)12-13(16(24)15(11)23)18(26)20(28)19(27)17(12)25/h9H,7-8H2,1-6H3
InChIKeyYQEQLYBJNYYJQB-UHFFFAOYSA-N
MW484.48 g/mol
LogP6.83
Rot. Bonds6

About ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate

ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate (PubChem CID 177466391) has the molecular formula C21H23F7O3Si and a molecular weight of 484.48 g/mol. Its IUPAC name is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate
PubChem CID177466391
Molecular FormulaC21H23F7O3Si
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC Nameethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate
SMILESCCOC(=O)CC(O[Si](C)(C)C(C)(C)C)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C21H23F7O3Si/c1-7-30-10(29)8-9(31-32(5,6)21(2,3)4)11-14(22)12-13(16(24)15(11)23)18(26)20(28)19(27)17(12)25/h9H,7-8H2,1-6H3
InChIKeyYQEQLYBJNYYJQB-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate?
The IUPAC name of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate (CID 177466391) is ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate.
What is the SMILES notation for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate?
The canonical SMILES for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate is CCOC(=O)CC(O[Si](C)(C)C(C)(C)C)c1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F.
What is the InChIKey of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate?
The InChIKey is YQEQLYBJNYYJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F7O3Si/c1-7-30-10(29)8-9(31-32(5,6)21(2,3)4)11-14(22)12-13(16(24)15(11)23)18(26)20(28)19(27)17(12)25/h9H,7-8H2,1-6H3.
What are the key properties of ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate?
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate has a molecular weight of 484.48 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate is sourced from PubChem (CID 177466391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).