5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione

C28H23FN4O7 — CID 10152887

About 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione

5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione (PubChem CID 10152887) has the molecular formula C28H23FN4O7 and a molecular weight of 546.51 g/mol. Its IUPAC name is 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione
• PubChem CID: 10152887
• Molecular Formula: C28H23FN4O7
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.16
• IUPAC Name: 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione
• SMILES: CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)no4)cc3)cc2)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C28H23FN4O7/c1-2-37-16-15-28(25(34)31-27(36)32-26(28)35)39-20-13-11-19(12-14-20)38-18-9-7-17(8-10-18)24-30-23(33-40-24)21-5-3-4-6-22(21)29/h3-14H,2,15-16H2,1H3,(H2,31,32,34,35,36)
• InChIKey: GVQBOJQAYUWFEZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 141.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione (CID 10152887) is 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione is CCOCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccccc5F)no4)cc3)cc2)C(=O)NC(=O)NC1=O.

What is the InChIKey of 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?

The InChIKey is GVQBOJQAYUWFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O7/c1-2-37-16-15-28(25(34)31-27(36)32-26(28)35)39-20-13-11-19(12-14-20)38-18-9-7-17(8-10-18)24-30-23(33-40-24)21-5-3-4-6-22(21)29/h3-14H,2,15-16H2,1H3,(H2,31,32,34,35,36).

What are the key properties of 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione?

5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione has a molecular weight of 546.51 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-ethoxyethyl)-5-[4-[4-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]phenoxy]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 10152887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).