[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate

C28H23FN4O4 — CID 55448197

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate (PubChem CID 55448197) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate.

Molecular Properties

• Compound Name: [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
• PubChem CID: 55448197
• Molecular Formula: C28H23FN4O4
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.17
• IUPAC Name: [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate
• SMILES: O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)OCc1noc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H23FN4O4/c29-21-12-10-20(11-13-21)27-31-25(32-37-27)18-36-26(34)15-14-23-28(35)33(17-16-19-6-2-1-3-7-19)24-9-5-4-8-22(24)30-23/h1-13H,14-18H2
• InChIKey: SMRWLGUNSPRKOH-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 100.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?

The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate (CID 55448197) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate.

What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?

The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate is O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)OCc1noc(-c2ccc(F)cc2)n1.

What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?

The InChIKey is SMRWLGUNSPRKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4/c29-21-12-10-20(11-13-21)27-31-25(32-37-27)18-36-26(34)15-14-23-28(35)33(17-16-19-6-2-1-3-7-19)24-9-5-4-8-22(24)30-23/h1-13H,14-18H2.

What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate?

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate has a molecular weight of 498.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[3-oxo-4-(2-phenylethyl)quinoxalin-2-yl]propanoate is sourced from PubChem (CID 55448197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).