ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate

C11H9ClF2O3 — CID 156848780

IUPACethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H9ClF2O3/c1-2-17-11(16)5-10(15)6-3-7(12)9(14)4-8(6)13/h3-4H,2,5H2,1H3
InChIKeyPZQYDPSXQOMLKI-UHFFFAOYSA-N
MW262.64 g/mol
LogP2.75
Rot. Bonds4

About ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate

ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate (PubChem CID 156848780) has the molecular formula C11H9ClF2O3 and a molecular weight of 262.64 g/mol. Its IUPAC name is ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
PubChem CID156848780
Molecular FormulaC11H9ClF2O3
Molecular Weight262.64 g/mol
Exact Mass262.02
IUPAC Nameethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Cl)c(F)cc1F
InChIInChI=1S/C11H9ClF2O3/c1-2-17-11(16)5-10(15)6-3-7(12)9(14)4-8(6)13/h3-4H,2,5H2,1H3
InChIKeyPZQYDPSXQOMLKI-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.64
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
ethyl 3-[(4-chloro-2,5-difluorobenzoyl)amino]propanoate
CID 82773162
3-[4-chloro-5-(2-ethoxy-2-oxoethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 22359301
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
CID 158306451
propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
CID 54380038
ethyl 3-(2-fluorobenzene-5-id-1-yl)-3-oxopropanoate;yttrium(3+)
CID 20794285
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
ethyl 2-(5-chloro-4-fluoro-2-formylphenyl)acetate
CID 171005424
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
ethyl 2-(2-amino-4-chloro-5-fluoroanilino)acetate
CID 66079161
ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 21265582
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate (CID 156848780) is ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(Cl)c(F)cc1F.
What is the InChIKey of ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
The InChIKey is PZQYDPSXQOMLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O3/c1-2-17-11(16)5-10(15)6-3-7(12)9(14)4-8(6)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate?
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate has a molecular weight of 262.64 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 156848780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).