[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate

C16H23FO3Si — CID 123421345

IUPAC[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
SMILESCCCC[Si](C)(C)OOC(=O)C=C(C)c1ccc(F)cc1
InChIInChI=1S/C16H23FO3Si/c1-5-6-11-21(3,4)20-19-16(18)12-13(2)14-7-9-15(17)10-8-14/h7-10,12H,5-6,11H2,1-4H3
InChIKeyJFAICRVKCSLWFW-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.71
Rot. Bonds7

About [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate

[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate (PubChem CID 123421345) has the molecular formula C16H23FO3Si and a molecular weight of 310.44 g/mol. Its IUPAC name is [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate.

Molecular Properties

Compound Name[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
PubChem CID123421345
Molecular FormulaC16H23FO3Si
Molecular Weight310.44 g/mol
Exact Mass310.14
IUPAC Name[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate
SMILESCCCC[Si](C)(C)OOC(=O)C=C(C)c1ccc(F)cc1
InChIInChI=1S/C16H23FO3Si/c1-5-6-11-21(3,4)20-19-16(18)12-13(2)14-7-9-15(17)10-8-14/h7-10,12H,5-6,11H2,1-4H3
InChIKeyJFAICRVKCSLWFW-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
(E)-3-(4-fluorophenyl)-N-methylbut-2-enamide;heptane
CID 144683991
(E)-3-(4-fluorophenyl)-N-methylbut-2-enamide
CID 144683992
1-(4-fluorophenyl)-2-[(E)-2-(4-fluorophenyl)prop-1-enyl]iminopropan-1-one;methyl pentanoate
CID 171623375
butyl 3-(4-fluoro-3-nitrophenyl)but-2-enoate
CID 123789877
(Z)-N-[2-(diethylamino)-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
CID 51095604
ethane;1-fluoro-4-[(E)-pent-2-en-2-yl]benzene
CID 142869478
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
(Z)-4-(4-fluorophenyl)-N-methylhept-3-en-2-imine
CID 123174116
[(1R,2R)-2-pyrazol-1-ylcyclopentyl] (Z)-3-(4-fluorophenyl)but-2-enoate
CID 56528820

Frequently Asked Questions

What is the IUPAC name of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?
The IUPAC name of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate (CID 123421345) is [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate.
What is the SMILES notation for [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?
The canonical SMILES for [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate is CCCC[Si](C)(C)OOC(=O)C=C(C)c1ccc(F)cc1.
What is the InChIKey of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?
The InChIKey is JFAICRVKCSLWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3Si/c1-5-6-11-21(3,4)20-19-16(18)12-13(2)14-7-9-15(17)10-8-14/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate?
[butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate has a molecular weight of 310.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [butyl(dimethyl)silyl] 3-(4-fluorophenyl)but-2-eneperoxoate is sourced from PubChem (CID 123421345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).