3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate

C19H21F5O8Si — CID 90170959

IUPAC3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCC(=O)O[Si](CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C19H21F5O8Si/c1-4-10(25)30-33(31-11(26)5-2,32-12(27)6-3)9-7-8-29-19(28)13-14(20)16(22)18(24)17(23)15(13)21/h4-9H2,1-3H3
InChIKeyQLJJICOYZFKCOT-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.73
Rot. Bonds11

About 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate

3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 90170959) has the molecular formula C19H21F5O8Si and a molecular weight of 500.45 g/mol. Its IUPAC name is 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID90170959
Molecular FormulaC19H21F5O8Si
Molecular Weight500.45 g/mol
Exact Mass500.09
IUPAC Name3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCC(=O)O[Si](CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C19H21F5O8Si/c1-4-10(25)30-33(31-11(26)5-2,32-12(27)6-3)9-7-8-29-19(28)13-14(20)16(22)18(24)17(23)15(13)21/h4-9H2,1-3H3
InChIKeyQLJJICOYZFKCOT-UHFFFAOYSA-N
XLogP3.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate
CID 90172060
4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate
CID 90172340
[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
CID 90172480
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
[di(propanoyloxy)-[3-(2,4,6-trifluorophenyl)propyl]silyl] propanoate
CID 90171359
[4-(4-fluorophenyl)butyl-di(propanoyloxy)silyl] propanoate
CID 90174752
[(2,3,4,5,6-pentafluorophenyl)-di(propanoyloxy)silyl] propanoate
CID 90170666
but-3-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 87443592
2-(2,3,4,5,6-pentafluorobenzoyl)oxyethanesulfonic acid
CID 129061781
4-triethoxysilylbutyl propanoate
CID 141347796
3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate
CID 163466893
4-(2,3,4,5,6-pentafluorobenzoyl)oxybut-2-ynyl 2,3,4,5,6-pentafluorobenzoate
CID 58361971

Frequently Asked Questions

What is the IUPAC name of 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate (CID 90170959) is 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate is CCC(=O)O[Si](CCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC.
What is the InChIKey of 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is QLJJICOYZFKCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F5O8Si/c1-4-10(25)30-33(31-11(26)5-2,32-12(27)6-3)9-7-8-29-19(28)13-14(20)16(22)18(24)17(23)15(13)21/h4-9H2,1-3H3.
What are the key properties of 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate?
3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 500.45 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 90170959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).