[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate

C18H21F5O7Si — CID 90172060

IUPAC[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate
SMILESCCC(=O)O[Si](CCCOc1c(F)c(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C18H21F5O7Si/c1-4-10(24)28-31(29-11(25)5-2,30-12(26)6-3)9-7-8-27-18-16(22)14(20)13(19)15(21)17(18)23/h4-9H2,1-3H3
InChIKeyGVCNDVPYQZYWEY-UHFFFAOYSA-N
MW472.44 g/mol
LogP3.95
Rot. Bonds11

About [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate

[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate (PubChem CID 90172060) has the molecular formula C18H21F5O7Si and a molecular weight of 472.44 g/mol. Its IUPAC name is [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate.

Molecular Properties

Compound Name[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate
PubChem CID90172060
Molecular FormulaC18H21F5O7Si
Molecular Weight472.44 g/mol
Exact Mass472.10
IUPAC Name[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate
SMILESCCC(=O)O[Si](CCCOc1c(F)c(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C18H21F5O7Si/c1-4-10(24)28-31(29-11(25)5-2,30-12(26)6-3)9-7-8-27-18-16(22)14(20)13(19)15(21)17(18)23/h4-9H2,1-3H3
InChIKeyGVCNDVPYQZYWEY-UHFFFAOYSA-N
XLogP3.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate
CID 90170959
ethoxy-dimethoxy-[3-(2,3,4,5,6-pentafluorophenoxy)propyl]silane
CID 90173094
[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
CID 90172480
[di(propanoyloxy)-[3-(2,4,6-trifluorophenyl)propyl]silyl] propanoate
CID 90171359
[4-(4-fluorophenyl)butyl-di(propanoyloxy)silyl] propanoate
CID 90174752
[5-(4-fluorophenyl)pentyl-di(propanoyloxy)silyl] propanoate
CID 90170475
[di(propanoyloxy)-[2-(2,4,6-trifluorophenyl)ethyl]silyl] propanoate
CID 90170208
[(2,3,4,5,6-pentafluorophenyl)-di(propanoyloxy)silyl] propanoate
CID 90170666
4-butoxy-2,3,5,6-tetrafluorobenzoic acid
CID 4771143
1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
CID 91738049
1,2,3,4,5-pentafluoro-6-[2-(2,3,4,5,6-pentafluorophenoxy)ethoxy]benzene
CID 2833797
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate?
The IUPAC name of [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate (CID 90172060) is [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate.
What is the SMILES notation for [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate?
The canonical SMILES for [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate is CCC(=O)O[Si](CCCOc1c(F)c(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC.
What is the InChIKey of [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate?
The InChIKey is GVCNDVPYQZYWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O7Si/c1-4-10(24)28-31(29-11(25)5-2,30-12(26)6-3)9-7-8-27-18-16(22)14(20)13(19)15(21)17(18)23/h4-9H2,1-3H3.
What are the key properties of [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate?
[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate has a molecular weight of 472.44 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate is sourced from PubChem (CID 90172060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).