ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate

C12H12F2O3 — CID 156848320

IUPACethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H12F2O3/c1-3-17-12(16)6-11(15)8-4-7(2)9(13)5-10(8)14/h4-5H,3,6H2,1-2H3
InChIKeyLLRXGDFQAKDQHG-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.41
Rot. Bonds4

About ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate

ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate (PubChem CID 156848320) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
PubChem CID156848320
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H12F2O3/c1-3-17-12(16)6-11(15)8-4-7(2)9(13)5-10(8)14/h4-5H,3,6H2,1-2H3
InChIKeyLLRXGDFQAKDQHG-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.41
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

ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
1-(2,4-difluoro-5-methylphenyl)-2-ethoxyethanone
CID 115783021
O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 102507259
2,4-difluoro-N-methoxy-5-methylbenzamide
CID 23394047
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
CID 118684300
ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 21265582
2-[2-(2,4-difluoro-5-methylphenyl)-2-oxoethoxy]acetic acid
CID 79732569
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
1-(2,4-difluoro-5-methylphenyl)-2-(5-ethylthiophen-2-yl)ethanone
CID 114967794

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate (CID 156848320) is ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(C)c(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate?
The InChIKey is LLRXGDFQAKDQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-3-17-12(16)6-11(15)8-4-7(2)9(13)5-10(8)14/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate?
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate has a molecular weight of 242.22 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 156848320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).