ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate

C14H13FN2O5 — CID 177378744

IUPACethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H13FN2O5/c1-2-22-11(18)7-8-16-12(19)13(20)17(14(16)21)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyBHRYTORGZGZBIM-UHFFFAOYSA-N
MW308.27 g/mol
LogP1.07
Rot. Bonds5

About ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate

ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate (PubChem CID 177378744) has the molecular formula C14H13FN2O5 and a molecular weight of 308.27 g/mol. Its IUPAC name is ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate
PubChem CID177378744
Molecular FormulaC14H13FN2O5
Molecular Weight308.27 g/mol
Exact Mass308.08
IUPAC Nameethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H13FN2O5/c1-2-22-11(18)7-8-16-12(19)13(20)17(14(16)21)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyBHRYTORGZGZBIM-UHFFFAOYSA-N
XLogP1.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate (CID 177378744) is ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate is CCOC(=O)CCN1C(=O)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate?
The InChIKey is BHRYTORGZGZBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5/c1-2-22-11(18)7-8-16-12(19)13(20)17(14(16)21)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate?
ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate has a molecular weight of 308.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 177378744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).