ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate

C11H10F2O3 — CID 18370505

IUPACethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)10(14)6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3
InChIKeyFGFYVBNBKAQREW-UHFFFAOYSA-N
MW228.19 g/mol
LogP1.64
Rot. Bonds4

About ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate

ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate (PubChem CID 18370505) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
PubChem CID18370505
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Nameethyl 3-(2,6-difluorophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)10(14)6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3
InChIKeyFGFYVBNBKAQREW-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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
CID 115780969
ethyl 4-(2-fluorophenyl)-2,3-dioxobutanoate
CID 67469685
1-(2,6-difluorophenyl)-3-ethoxypropan-2-one
CID 114931357
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
acetyl 2-(2,6-difluorophenyl)acetate
CID 22626736
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
1-(2,6-difluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 114931445
ethyl 2,3-difluorobenzoate
CID 2761174
lithium 1-(2,3-difluorophenyl)-4-ethoxy-3,4-dioxobut-1-en-1-olate
CID 67153480
ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63022493
ethyl 3-(2-fluoro-6-methoxyphenyl)propanoate
CID 134640472

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate (CID 18370505) is ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1c(F)cccc1F.
What is the InChIKey of ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate?
The InChIKey is FGFYVBNBKAQREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-11(15)10(14)6-7-8(12)4-3-5-9(7)13/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate?
ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate 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 ethyl 3-(2,6-difluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).