[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium

C20H35FO4Si+2 — CID 152982056

IUPAC[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium
SMILESCCOC(=O)C(Cc1ccc(F)c(C([OH2+])C(C)(C)[SiH2+](C)C)c1)OC(C)C
InChIInChI=1S/C20H34FO4Si/c1-8-24-19(23)17(25-13(2)3)12-14-9-10-16(21)15(11-14)18(22)20(4,5)26(6)7/h9-11,13,17-18,22H,8,12,26H2,1-7H3/q+1/p+1
InChIKeyBJFYTRMMRGZQOF-UHFFFAOYSA-O
MW386.58 g/mol
LogP3.49
Rot. Bonds9

About [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium

[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium (PubChem CID 152982056) has the molecular formula C20H35FO4Si+2 and a molecular weight of 386.58 g/mol. Its IUPAC name is [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium.

Molecular Properties

Compound Name[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium
PubChem CID152982056
Molecular FormulaC20H35FO4Si+2
Molecular Weight386.58 g/mol
Exact Mass386.23
IUPAC Name[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium
SMILESCCOC(=O)C(Cc1ccc(F)c(C([OH2+])C(C)(C)[SiH2+](C)C)c1)OC(C)C
InChIInChI=1S/C20H34FO4Si/c1-8-24-19(23)17(25-13(2)3)12-14-9-10-16(21)15(11-14)18(22)20(4,5)26(6)7/h9-11,13,17-18,22H,8,12,26H2,1-7H3/q+1/p+1
InChIKeyBJFYTRMMRGZQOF-UHFFFAOYSA-O
XLogP3.49
TPSA58.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983
ethyl 2-propan-2-yloxy-3-pyridin-4-ylpropanoate
CID 22494133
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
ethyl 3-[3-(3-oxoprop-1-ynyl)phenyl]-2-propan-2-yloxypropanoate
CID 142193257
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
ethyl 3-(3,5-difluoro-4-hydroxyphenyl)-2-ethoxypropanoate
CID 59419836
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
ethyl 2-(2-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117353289
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
The IUPAC name of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium (CID 152982056) is [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium.
What is the SMILES notation for [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
The canonical SMILES for [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium is CCOC(=O)C(Cc1ccc(F)c(C([OH2+])C(C)(C)[SiH2+](C)C)c1)OC(C)C.
What is the InChIKey of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
The InChIKey is BJFYTRMMRGZQOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H34FO4Si/c1-8-24-19(23)17(25-13(2)3)12-14-9-10-16(21)15(11-14)18(22)20(4,5)26(6)7/h9-11,13,17-18,22H,8,12,26H2,1-7H3/q+1/p+1.
What are the key properties of [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium?
[1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium has a molecular weight of 386.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-ethoxy-3-oxo-2-propan-2-yloxypropyl)-2-fluorophenyl]-2-methyl-1-oxoniopropan-2-yl]-dimethylsilanylium is sourced from PubChem (CID 152982056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).