ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate

C11H7Cl2F3O3 — CID 54482311

IUPACethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(F)c(Cl)c(F)c(F)c1Cl
InChIInChI=1S/C11H7Cl2F3O3/c1-2-19-5(18)3-4(17)6-7(12)10(15)11(16)8(13)9(6)14/h2-3H2,1H3
InChIKeyXPWDOJGOSKXBSX-UHFFFAOYSA-N
MW315.07 g/mol
LogP3.55
Rot. Bonds4

About ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate

ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate (PubChem CID 54482311) has the molecular formula C11H7Cl2F3O3 and a molecular weight of 315.07 g/mol. Its IUPAC name is ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate
PubChem CID54482311
Molecular FormulaC11H7Cl2F3O3
Molecular Weight315.07 g/mol
Exact Mass313.97
IUPAC Nameethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1c(F)c(Cl)c(F)c(F)c1Cl
InChIInChI=1S/C11H7Cl2F3O3/c1-2-19-5(18)3-4(17)6-7(12)10(15)11(16)8(13)9(6)14/h2-3H2,1H3
InChIKeyXPWDOJGOSKXBSX-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.07
LogP ≤ 53.55
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-chloro-3,4,5-trifluoro-6-methylphenyl)-3-oxopropanoate
CID 121002249
methyl 2,5-dichloro-3,4,6-trifluorobenzoate
CID 134648303
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
CID 117108982
ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
CID 83403472
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153
ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
CID 174565430
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate (CID 54482311) is ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1c(F)c(Cl)c(F)c(F)c1Cl.
What is the InChIKey of ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate?
The InChIKey is XPWDOJGOSKXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3O3/c1-2-19-5(18)3-4(17)6-7(12)10(15)11(16)8(13)9(6)14/h2-3H2,1H3.
What are the key properties of ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate?
ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate has a molecular weight of 315.07 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 54482311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).