methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate

C13H14F2O4 — CID 137378003

IUPACmethyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1cc(F)c(OC)c(F)c1
InChIInChI=1S/C13H14F2O4/c1-7(4-11(16)18-2)12(17)8-5-9(14)13(19-3)10(15)6-8/h5-7H,4H2,1-3H3
InChIKeyTWYICQNEZLYYJJ-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.36
Rot. Bonds5

About methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate

methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate (PubChem CID 137378003) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
PubChem CID137378003
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Namemethyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate
SMILESCOC(=O)CC(C)C(=O)c1cc(F)c(OC)c(F)c1
InChIInChI=1S/C13H14F2O4/c1-7(4-11(16)18-2)12(17)8-5-9(14)13(19-3)10(15)6-8/h5-7H,4H2,1-3H3
InChIKeyTWYICQNEZLYYJJ-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-fluoro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 63644493
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
methyl 4-(3,4-diaminophenyl)-3-methyl-4-oxobutanoate
CID 67451053
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
ethyl 4-(3,5-difluorophenyl)-3-methyl-4-oxobutanoate
CID 170345680
1-(3,5-difluoro-4-methoxyphenyl)propan-1-one
CID 2737020
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
methyl 3-(cyclopropylamino)-4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 82349976
methyl 4-amino-3-(2,4-difluorophenyl)pentanoate
CID 66096858
methyl 4-(4-fluoro-3-methylphenyl)-3-(methylamino)-4-oxobutanoate
CID 82348988
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate (CID 137378003) is methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate is COC(=O)CC(C)C(=O)c1cc(F)c(OC)c(F)c1.
What is the InChIKey of methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate?
The InChIKey is TWYICQNEZLYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c1-7(4-11(16)18-2)12(17)8-5-9(14)13(19-3)10(15)6-8/h5-7H,4H2,1-3H3.
What are the key properties of methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate?
methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate has a molecular weight of 272.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluoro-4-methoxyphenyl)-3-methyl-4-oxobutanoate is sourced from PubChem (CID 137378003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).