3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid

C18H16ClFN6O8 — CID 139461520

About 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid

3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid (PubChem CID 139461520) has the molecular formula C18H16ClFN6O8 and a molecular weight of 498.81 g/mol. Its IUPAC name is 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid
• PubChem CID: 139461520
• Molecular Formula: C18H16ClFN6O8
• Molecular Weight: 498.81 g/mol
• Exact Mass: 498.07
• IUPAC Name: 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid
• SMILES: O=C(NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)C1COCCN1C(=O)O
• InChI: InChI=1S/C18H16ClFN6O8/c19-10-7-9(1-2-11(10)20)26-14(23-33-18(26)30)13-16(24-34-22-13)32-5-3-21-15(27)12-8-31-6-4-25(12)17(28)29/h1-2,7,12H,3-6,8H2,(H,21,27)(H,28,29)
• InChIKey: KXNAGHLBVPPBHI-UHFFFAOYSA-N
• XLogP: 0.54
• TPSA: 175.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.81
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid?

The IUPAC name of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid (CID 139461520) is 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid?

The canonical SMILES for 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid is O=C(NCCOc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)C1COCCN1C(=O)O.

What is the InChIKey of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid?

The InChIKey is KXNAGHLBVPPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O8/c19-10-7-9(1-2-11(10)20)26-14(23-33-18(26)30)13-16(24-34-22-13)32-5-3-21-15(27)12-8-31-6-4-25(12)17(28)29/h1-2,7,12H,3-6,8H2,(H,21,27)(H,28,29).

What are the key properties of 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid?

3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid has a molecular weight of 498.81 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]oxy]ethylcarbamoyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 139461520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).