ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate

C14H14F2INO6 — CID 142107548

IUPACethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate
SMILESCCOC(=O)/C(=N/C(O)(CO)CO)C(=O)c1cc(I)cc(F)c1F
InChIInChI=1S/C14H14F2INO6/c1-2-24-13(22)11(18-14(23,5-19)6-20)12(21)8-3-7(17)4-9(15)10(8)16/h3-4,19-20,23H,2,5-6H2,1H3/b18-11+
InChIKeyAGUQERMMVDQFQX-WOJGMQOQSA-N
MW457.17 g/mol
LogP0.43
Rot. Bonds7

About ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate

ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate (PubChem CID 142107548) has the molecular formula C14H14F2INO6 and a molecular weight of 457.17 g/mol. Its IUPAC name is ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate.

Molecular Properties

Compound Nameethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate
PubChem CID142107548
Molecular FormulaC14H14F2INO6
Molecular Weight457.17 g/mol
Exact Mass456.98
IUPAC Nameethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate
SMILESCCOC(=O)/C(=N/C(O)(CO)CO)C(=O)c1cc(I)cc(F)c1F
InChIInChI=1S/C14H14F2INO6/c1-2-24-13(22)11(18-14(23,5-19)6-20)12(21)8-3-7(17)4-9(15)10(8)16/h3-4,19-20,23H,2,5-6H2,1H3/b18-11+
InChIKeyAGUQERMMVDQFQX-WOJGMQOQSA-N
XLogP0.43
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.17
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate?
The IUPAC name of ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate (CID 142107548) is ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate.
What is the SMILES notation for ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate?
The canonical SMILES for ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate is CCOC(=O)/C(=N/C(O)(CO)CO)C(=O)c1cc(I)cc(F)c1F.
What is the InChIKey of ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate?
The InChIKey is AGUQERMMVDQFQX-WOJGMQOQSA-N. The full InChI is InChI=1S/C14H14F2INO6/c1-2-24-13(22)11(18-14(23,5-19)6-20)12(21)8-3-7(17)4-9(15)10(8)16/h3-4,19-20,23H,2,5-6H2,1H3/b18-11+.
What are the key properties of ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate?
ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate has a molecular weight of 457.17 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(2,3-difluoro-5-iodophenyl)-3-oxo-2-(1,2,3-trihydroxypropan-2-ylimino)propanoate is sourced from PubChem (CID 142107548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).