ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate

C12H12F2O4 — CID 55071398

IUPACethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccccc1OC
InChIInChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)10(15)8-6-4-5-7-9(8)17-2/h4-7H,3H2,1-2H3
InChIKeyWHXPGHOJUAJNTK-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate

ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate (PubChem CID 55071398) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
PubChem CID55071398
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Nameethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1ccccc1OC
InChIInChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)10(15)8-6-4-5-7-9(8)17-2/h4-7H,3H2,1-2H3
InChIKeyWHXPGHOJUAJNTK-UHFFFAOYSA-N
XLogP2.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triethyl (2-methoxyphenyl)methanetricarboxylate
CID 15732418
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ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752
ethyl 2-fluoro-2-(3-methoxy-2-methylphenyl)propanoate
CID 171559871
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224
2-methoxybenzamide;2,2,2-trifluoroacetic acid
CID 69456154
[(2-methoxybenzoyl)amino] 2,2,2-trifluoroacetate
CID 141193046
ethyl (2E)-2-hydroxyimino-2-(2-methoxyphenyl)acetate
CID 15075008
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate (CID 55071398) is ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1ccccc1OC.
What is the InChIKey of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate?
The InChIKey is WHXPGHOJUAJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c1-3-18-11(16)12(13,14)10(15)8-6-4-5-7-9(8)17-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate?
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate has a molecular weight of 258.22 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 55071398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).