methyl 3-(3,4-difluorophenyl)-3-oxopropanoate

C10H8F2O3 — CID 79023808

IUPACmethyl 3-(3,4-difluorophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2O3/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3
InChIKeyWMCCJSNVNBPINX-UHFFFAOYSA-N
MW214.17 g/mol
LogP1.71
Rot. Bonds3

About methyl 3-(3,4-difluorophenyl)-3-oxopropanoate

methyl 3-(3,4-difluorophenyl)-3-oxopropanoate (PubChem CID 79023808) has the molecular formula C10H8F2O3 and a molecular weight of 214.17 g/mol. Its IUPAC name is methyl 3-(3,4-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluorophenyl)-3-oxopropanoate
PubChem CID79023808
Molecular FormulaC10H8F2O3
Molecular Weight214.17 g/mol
Exact Mass214.04
IUPAC Namemethyl 3-(3,4-difluorophenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2O3/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3
InChIKeyWMCCJSNVNBPINX-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95463518
1-(3,4-difluorophenyl)pentane-1,3-dione
CID 23234486
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
methyl 2-[5-(3,4-difluorobenzoyl)thiophen-2-yl]acetate
CID 82885335
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
1-(3,4-difluorophenyl)-4,4,5,5,5-pentafluoropentane-1,3-dione
CID 12588959
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
4-(3,4-difluorophenyl)-2-methoxy-4-oxobutanoic acid
CID 10444483
CID 59759171
CID 59759171
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluorophenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3,4-difluorophenyl)-3-oxopropanoate (CID 79023808) is methyl 3-(3,4-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3,4-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3,4-difluorophenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-(3,4-difluorophenyl)-3-oxopropanoate?
The InChIKey is WMCCJSNVNBPINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O3/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3.
What are the key properties of methyl 3-(3,4-difluorophenyl)-3-oxopropanoate?
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate has a molecular weight of 214.17 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 79023808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).