ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate

C22H23BrF3N3O8 — CID 166803606

About ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate

ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate (PubChem CID 166803606) has the molecular formula C22H23BrF3N3O8 and a molecular weight of 594.34 g/mol. Its IUPAC name is ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
• PubChem CID: 166803606
• Molecular Formula: C22H23BrF3N3O8
• Molecular Weight: 594.34 g/mol
• Exact Mass: 593.06
• IUPAC Name: ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate
• SMILES: CCOC(=O)COC1C(Br)OC(COC(C)=O)C(OC(C)=O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C22H23BrF3N3O8/c1-4-33-17(32)9-35-21-19(20(36-11(3)31)16(37-22(21)23)8-34-10(2)30)29-7-15(27-28-29)12-5-13(24)18(26)14(25)6-12/h5-7,16,19-22H,4,8-9H2,1-3H3
• InChIKey: LACUNXWKGAVNHM-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 128.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.34
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?

The IUPAC name of ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate (CID 166803606) is ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate.

What is the SMILES notation for ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?

The canonical SMILES for ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate is CCOC(=O)COC1C(Br)OC(COC(C)=O)C(OC(C)=O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?

The InChIKey is LACUNXWKGAVNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N3O8/c1-4-33-17(32)9-35-21-19(20(36-11(3)31)16(37-22(21)23)8-34-10(2)30)29-7-15(27-28-29)12-5-13(24)18(26)14(25)6-12/h5-7,16,19-22H,4,8-9H2,1-3H3.

What are the key properties of ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate?

ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate has a molecular weight of 594.34 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-acetyloxy-6-(acetyloxymethyl)-2-bromo-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl]oxyacetate is sourced from PubChem (CID 166803606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).