[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate

C25H20BrN3O7 — CID 98165459

About [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate

[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate (PubChem CID 98165459) has the molecular formula C25H20BrN3O7 and a molecular weight of 554.35 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
• PubChem CID: 98165459
• Molecular Formula: C25H20BrN3O7
• Molecular Weight: 554.35 g/mol
• Exact Mass: 553.05
• IUPAC Name: [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
• SMILES: CC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OCc2ccccc2)O1
• InChI: InChI=1S/C25H20BrN3O7/c1-15(30)28-25(21-12-18(26)8-10-22(21)34-14-17-6-4-3-5-7-17)36-24(27-28)20-13-19(29(32)33)9-11-23(20)35-16(2)31/h3-13,25H,14H2,1-2H3/t25-/m1/s1
• InChIKey: VMBVSOGQHBHLNV-RUZDIDTESA-N
• XLogP: 5.10
• TPSA: 120.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

The IUPAC name of [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate (CID 98165459) is [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate.

What is the SMILES notation for [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

The canonical SMILES for [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1C1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OCc2ccccc2)O1.

What is the InChIKey of [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

The InChIKey is VMBVSOGQHBHLNV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20BrN3O7/c1-15(30)28-25(21-12-18(26)8-10-22(21)34-14-17-6-4-3-5-7-17)36-24(27-28)20-13-19(29(32)33)9-11-23(20)35-16(2)31/h3-13,25H,14H2,1-2H3/t25-/m1/s1.

What are the key properties of [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate?

[2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate has a molecular weight of 554.35 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R)-3-acetyl-2-(5-bromo-2-phenylmethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate is sourced from PubChem (CID 98165459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).