methyl 4-(2,3-difluorophenyl)-3-oxobutanoate

C11H10F2O3 — CID 45156338

IUPACmethyl 4-(2,3-difluorophenyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C11H10F2O3/c1-16-10(15)6-8(14)5-7-3-2-4-9(12)11(7)13/h2-4H,5-6H2,1H3
InChIKeyZQOFWIYYDTVGJA-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.64
Rot. Bonds4

About methyl 4-(2,3-difluorophenyl)-3-oxobutanoate

methyl 4-(2,3-difluorophenyl)-3-oxobutanoate (PubChem CID 45156338) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is methyl 4-(2,3-difluorophenyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,3-difluorophenyl)-3-oxobutanoate
PubChem CID45156338
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Namemethyl 4-(2,3-difluorophenyl)-3-oxobutanoate
SMILESCOC(=O)CC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C11H10F2O3/c1-16-10(15)6-8(14)5-7-3-2-4-9(12)11(7)13/h2-4H,5-6H2,1H3
InChIKeyZQOFWIYYDTVGJA-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-(2,3-difluorophenyl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
1-(2,3-difluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79202390
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
1-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
1-(2,3-difluorophenyl)-3-(3,5-dimethylphenyl)propan-2-one
CID 62620288
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-2-one
CID 79955039
5-chloro-1-(2,3-difluorophenyl)pentan-2-one
CID 66044922

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-difluorophenyl)-3-oxobutanoate?
The IUPAC name of methyl 4-(2,3-difluorophenyl)-3-oxobutanoate (CID 45156338) is methyl 4-(2,3-difluorophenyl)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(2,3-difluorophenyl)-3-oxobutanoate?
The canonical SMILES for methyl 4-(2,3-difluorophenyl)-3-oxobutanoate is COC(=O)CC(=O)Cc1cccc(F)c1F.
What is the InChIKey of methyl 4-(2,3-difluorophenyl)-3-oxobutanoate?
The InChIKey is ZQOFWIYYDTVGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-16-10(15)6-8(14)5-7-3-2-4-9(12)11(7)13/h2-4H,5-6H2,1H3.
What are the key properties of methyl 4-(2,3-difluorophenyl)-3-oxobutanoate?
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate has a molecular weight of 228.19 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-difluorophenyl)-3-oxobutanoate is sourced from PubChem (CID 45156338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).