[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate

C15H19FO4 — CID 11437511

IUPAC[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
SMILESCCCC(=O)O[C@@H](CC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C15H19FO4/c1-3-5-14(17)20-13(10-15(18)19-4-2)11-6-8-12(16)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyQZEDUCZEKVUAEM-ZDUSSCGKSA-N
MW282.31 g/mol
LogP3.16
Rot. Bonds7

About [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate

[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate (PubChem CID 11437511) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate.

Molecular Properties

Compound Name[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
PubChem CID11437511
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate
SMILESCCCC(=O)O[C@@H](CC(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C15H19FO4/c1-3-5-14(17)20-13(10-15(18)19-4-2)11-6-8-12(16)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
InChIKeyQZEDUCZEKVUAEM-ZDUSSCGKSA-N
XLogP3.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
[(1R)-1-(4-fluorophenyl)ethyl] hexanoate
CID 132573494
ethyl 6-[2-ethoxy-1-(4-fluorophenyl)-2-oxoethoxy]hexanoate
CID 151612453
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
ethyl 2-[bis(4-fluorophenyl)methylsulfinyl]acetate
CID 141367821
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate?
The IUPAC name of [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate (CID 11437511) is [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate.
What is the SMILES notation for [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate?
The canonical SMILES for [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate is CCCC(=O)O[C@@H](CC(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate?
The InChIKey is QZEDUCZEKVUAEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19FO4/c1-3-5-14(17)20-13(10-15(18)19-4-2)11-6-8-12(16)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1.
What are the key properties of [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate?
[(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate has a molecular weight of 282.31 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethoxy-1-(4-fluorophenyl)-3-oxopropyl] butanoate is sourced from PubChem (CID 11437511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).