3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione

C46H34F2N4O6 — CID 139086295

IUPAC3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESO=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1.O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1
InChIInChI=1S/2C23H17FN2O3/c2*24-19-13-11-16(12-14-19)20(27)15-26-21(28)23(25-22(26)29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h2*1-14H,15H2,(H,25,29)
InChIKeyJKRNNSCCDNWXMR-UHFFFAOYSA-N
MW776.80 g/mol
LogP7.01
Rot. Bonds10

About 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione

3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione (PubChem CID 139086295) has the molecular formula C46H34F2N4O6 and a molecular weight of 776.80 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
PubChem CID139086295
Molecular FormulaC46H34F2N4O6
Molecular Weight776.80 g/mol
Exact Mass776.24
IUPAC Name3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione
SMILESO=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1.O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1
InChIInChI=1S/2C23H17FN2O3/c2*24-19-13-11-16(12-14-19)20(27)15-26-21(28)23(25-22(26)29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h2*1-14H,15H2,(H,25,29)
InChIKeyJKRNNSCCDNWXMR-UHFFFAOYSA-N
XLogP7.01
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.80
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione (CID 139086295) is 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione is O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1.O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione?
The InChIKey is JKRNNSCCDNWXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17FN2O3/c2*24-19-13-11-16(12-14-19)20(27)15-26-21(28)23(25-22(26)29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h2*1-14H,15H2,(H,25,29).
What are the key properties of 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione?
3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione has a molecular weight of 776.80 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione is sourced from PubChem (CID 139086295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).