propyl 4-(4-fluorophenyl)-4-oxobutanoate

C13H15FO3 — CID 54941734

IUPACpropyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-2-9-17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyQOBBFXVRTFMKEZ-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.74
Rot. Bonds6

About propyl 4-(4-fluorophenyl)-4-oxobutanoate

propyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 54941734) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is propyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID54941734
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Namepropyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-2-9-17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyQOBBFXVRTFMKEZ-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78830805
propyl 4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoate
CID 21437990
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
(1-amino-1-oxopropan-2-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 3466820
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760383
propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate
CID 113329070
hexyl 4-oxo-4-phenylbutanoate
CID 12510433

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of propyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 54941734) is propyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for propyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for propyl 4-(4-fluorophenyl)-4-oxobutanoate is CCCOC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of propyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is QOBBFXVRTFMKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-2-9-17-13(16)8-7-12(15)10-3-5-11(14)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of propyl 4-(4-fluorophenyl)-4-oxobutanoate?
propyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 238.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 54941734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).