ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate

C14H14F2INO4 — CID 91148062

IUPACethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/CCO)C(=O)c1cc(I)c(F)cc1F
InChIInChI=1S/C14H14F2INO4/c1-2-22-14(21)9(7-18-3-4-19)13(20)8-5-12(17)11(16)6-10(8)15/h5-7,9,19H,2-4H2,1H3/b18-7+
InChIKeyPDJLXMGIJKEFDC-CNHKJKLMSA-N
MW425.17 g/mol
LogP1.99
Rot. Bonds7

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

ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate (PubChem CID 91148062) has the molecular formula C14H14F2INO4 and a molecular weight of 425.17 g/mol. Its IUPAC name is ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
PubChem CID91148062
Molecular FormulaC14H14F2INO4
Molecular Weight425.17 g/mol
Exact Mass424.99
IUPAC Nameethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate
SMILESCCOC(=O)C(/C=N/CCO)C(=O)c1cc(I)c(F)cc1F
InChIInChI=1S/C14H14F2INO4/c1-2-22-14(21)9(7-18-3-4-19)13(20)8-5-12(17)11(16)6-10(8)15/h5-7,9,19H,2-4H2,1H3/b18-7+
InChIKeyPDJLXMGIJKEFDC-CNHKJKLMSA-N
XLogP1.99
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[1-(2-hydroxyethyl)cyclobutyl]iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 123589903
ethyl 2-[[2-[tert-butyl(dimethyl)silyl]oxyethylamino]methyl]-3-(2,4-difluoro-5-iodophenyl)-3-oxopropanoate;ethyl 3-(2,4-difluoro-5-iodophenyl)-2-[(2-hydroxyethylamino)methyl]-3-oxopropanoate
CID 158653623
ethyl 2-[(4-fluorophenyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 54275801
ethyl (2R)-2-(cyclopropyliminomethyl)-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 23328243
ethyl 2-(2-anilinoethyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91103659
2,4-difluoro-5-iodobenzoic acid;ethyl 3-(2,4-difluoro-5-iodophenyl)-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 159228519
ethyl 2-(cyclopropyliminomethyl)-3-[2,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]-3-oxopropanoate
CID 54361474
ethyl 2-(benzyliminomethyl)-3-(2-chlorophenyl)-3-oxopropanoate
CID 91126025
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
ethyl 3-(2,5-dibromophenyl)-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]-3-oxopropanoate
CID 123411125
ethyl 3-butylimino-2-methylpropanoate
CID 57183521
ethyl 4-amino-2-fluorobenzoate;ethyl 4-amino-5-iodo-2-methylsulfanylbenzoate;ethyl 4-amino-2-methylsulfanylbenzoate
CID 159041739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate (CID 91148062) is ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate is CCOC(=O)C(/C=N/CCO)C(=O)c1cc(I)c(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
The InChIKey is PDJLXMGIJKEFDC-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H14F2INO4/c1-2-22-14(21)9(7-18-3-4-19)13(20)8-5-12(17)11(16)6-10(8)15/h5-7,9,19H,2-4H2,1H3/b18-7+.
What are the key properties of ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate?
ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate has a molecular weight of 425.17 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluoro-5-iodophenyl)-2-(2-hydroxyethyliminomethyl)-3-oxopropanoate is sourced from PubChem (CID 91148062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).