[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate

C18H22F5NO6Si — CID 90172480

IUPAC[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
SMILESCCC(=O)O[Si](CCCN(F)c1cc(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C18H22F5NO6Si/c1-4-13(25)28-31(29-14(26)5-2,30-15(27)6-3)9-7-8-24(23)12-10-11(19)16(20)18(22)17(12)21/h10H,4-9H2,1-3H3
InChIKeyWXEQSXNDQVHLNT-UHFFFAOYSA-N
MW471.45 g/mol
LogP4.12
Rot. Bonds11

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

[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate (PubChem CID 90172480) has the molecular formula C18H22F5NO6Si and a molecular weight of 471.45 g/mol. Its IUPAC name is [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate.

Molecular Properties

Compound Name[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
PubChem CID90172480
Molecular FormulaC18H22F5NO6Si
Molecular Weight471.45 g/mol
Exact Mass471.11
IUPAC Name[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate
SMILESCCC(=O)O[Si](CCCN(F)c1cc(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC
InChIInChI=1S/C18H22F5NO6Si/c1-4-13(25)28-31(29-14(26)5-2,30-15(27)6-3)9-7-8-24(23)12-10-11(19)16(20)18(22)17(12)21/h10H,4-9H2,1-3H3
InChIKeyWXEQSXNDQVHLNT-UHFFFAOYSA-N
XLogP4.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.12
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': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[3-(2,3,4,5,6-pentafluorophenoxy)propyl-di(propanoyloxy)silyl] propanoate
CID 90172060
[di(propanoyloxy)-[3-(2,4,6-trifluorophenyl)propyl]silyl] propanoate
CID 90171359
N,2,3,4,5-pentafluoro-N-(3-trimethoxysilylpropyl)benzamide
CID 90170601
[di(propanoyloxy)-[2-(2,4,6-trifluorophenyl)ethyl]silyl] propanoate
CID 90170208
[diacetyloxy-[4-[fluoro-[fluoro-(2,3,4-trifluorophenyl)carbamoyl]amino]butyl]silyl] acetate
CID 90174159
1-[3-[ethoxy(dimethoxy)silyl]propyl]-1,3-difluoro-3-(2,3,4-trifluorophenyl)urea
CID 90170159
[5-(4-fluorophenyl)pentyl-di(propanoyloxy)silyl] propanoate
CID 90170475
[(2,3,4,5,6-pentafluorophenyl)-di(propanoyloxy)silyl] propanoate
CID 90170666
N-[3-[diethyl(methoxy)silyl]propyl]-N,2,3,4,5-pentafluorobenzamide
CID 90170617
CID 90170888
CID 90170888
(2,3,4,5-tetrafluorophenyl) N-[3-[diethyl(methoxy)silyl]propyl]-N-fluorocarbamate
CID 90170629
1,3-difluoro-1-(2,3,4-trifluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170842

Frequently Asked Questions

What is the IUPAC name of [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate?
The IUPAC name of [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate (CID 90172480) is [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate.
What is the SMILES notation for [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate?
The canonical SMILES for [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate is CCC(=O)O[Si](CCCN(F)c1cc(F)c(F)c(F)c1F)(OC(=O)CC)OC(=O)CC.
What is the InChIKey of [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate?
The InChIKey is WXEQSXNDQVHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5NO6Si/c1-4-13(25)28-31(29-14(26)5-2,30-15(27)6-3)9-7-8-24(23)12-10-11(19)16(20)18(22)17(12)21/h10H,4-9H2,1-3H3.
What are the key properties of [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate?
[3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate has a molecular weight of 471.45 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(N,2,3,4,5-pentafluoroanilino)propyl-di(propanoyloxy)silyl] propanoate is sourced from PubChem (CID 90172480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).