2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate

C13H15FO4 — CID 78830805

IUPAC2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4/c1-17-8-9-18-13(16)7-6-12(15)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3
InChIKeyOEWJNGJTYNHWOJ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds7

About 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate

2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 78830805) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID78830805
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCOCCOC(=O)CCC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H15FO4/c1-17-8-9-18-13(16)7-6-12(15)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3
InChIKeyOEWJNGJTYNHWOJ-UHFFFAOYSA-N
XLogP1.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
1-(4-fluorophenyl)-4-[2-methoxyethyl(methyl)amino]butan-1-one
CID 61427319
4-(4-fluorophenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 110297981
(1-amino-1-oxopropan-2-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 3466820
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
1-(4-fluorophenyl)-4-(2-methoxyethylsulfonyl)butan-1-one
CID 64644323
(2-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760383
1-(4-fluorophenyl)-3-[2-methoxyethyl(propan-2-yl)amino]propan-1-one
CID 82952009
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2371103
2-sulfanylethyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 141375174
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760378
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967540

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate (CID 78830805) is 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate is COCCOC(=O)CCC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is OEWJNGJTYNHWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-17-8-9-18-13(16)7-6-12(15)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3.
What are the key properties of 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate?
2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 254.26 g/mol, XLogP of 1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 78830805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).