methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate

C12H13FO4 — CID 65096259

IUPACmethyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H13FO4/c1-16-11-5-3-8(7-9(11)13)10(14)4-6-12(15)17-2/h3,5,7H,4,6H2,1-2H3
InChIKeyQTRNIULWKCWEQP-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.97
Rot. Bonds5

About methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate

methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate (PubChem CID 65096259) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
PubChem CID65096259
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namemethyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H13FO4/c1-16-11-5-3-8(7-9(11)13)10(14)4-6-12(15)17-2/h3,5,7H,4,6H2,1-2H3
InChIKeyQTRNIULWKCWEQP-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406579
1-(3-fluoro-4-methoxyphenyl)-4-(methylamino)butan-1-one
CID 116555583
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
N-[11-(3-fluoro-4-methoxyphenyl)-11-oxoundecyl]acetamide
CID 18434110
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
CID 146006736
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
N-(2-amino-2-methylpropyl)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanamide
CID 119626874

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate (CID 65096259) is methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
The InChIKey is QTRNIULWKCWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-16-11-5-3-8(7-9(11)13)10(14)4-6-12(15)17-2/h3,5,7H,4,6H2,1-2H3.
What are the key properties of methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate?
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate has a molecular weight of 240.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 65096259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).