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

C12H11F2IO3 — CID 91827957

IUPACethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(I)c(C)c1F
InChIInChI=1S/C12H11F2IO3/c1-3-18-10(17)5-9(16)7-4-8(13)12(15)6(2)11(7)14/h4H,3,5H2,1-2H3
InChIKeyKLZKWDAEXYAVMI-UHFFFAOYSA-N
MW368.12 g/mol
LogP3.01
Rot. Bonds4

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

ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate (PubChem CID 91827957) has the molecular formula C12H11F2IO3 and a molecular weight of 368.12 g/mol. Its IUPAC name is ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
PubChem CID91827957
Molecular FormulaC12H11F2IO3
Molecular Weight368.12 g/mol
Exact Mass367.97
IUPAC Nameethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(I)c(C)c1F
InChIInChI=1S/C12H11F2IO3/c1-3-18-10(17)5-9(16)7-4-8(13)12(15)6(2)11(7)14/h4H,3,5H2,1-2H3
InChIKeyKLZKWDAEXYAVMI-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.12
LogP ≤ 53.01
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
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
methyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate
CID 22908087
ethyl 3-(2-fluorobenzene-5-id-1-yl)-3-oxopropanoate;yttrium(3+)
CID 20794285
methyl 3-(4,5-difluoro-2,3-dihydroxyphenyl)-3-oxopropanoate
CID 141416717
propyl 3-(2-chloro-4,5-difluorophenyl)-3-oxopropanoate
CID 54380038
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate (CID 91827957) is ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(I)c(C)c1F.
What is the InChIKey of ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate?
The InChIKey is KLZKWDAEXYAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2IO3/c1-3-18-10(17)5-9(16)7-4-8(13)12(15)6(2)11(7)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate?
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate has a molecular weight of 368.12 g/mol, XLogP of 3.01, 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-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 91827957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).