1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C23H18BrN3O5 — CID 95063947

About 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063947) has the molecular formula C23H18BrN3O5 and a molecular weight of 496.32 g/mol. Its IUPAC name is 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 95063947
• Molecular Formula: C23H18BrN3O5
• Molecular Weight: 496.32 g/mol
• Exact Mass: 495.04
• IUPAC Name: 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: CC(=O)N1N=C(c2cc(Br)ccc2OCc2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H18BrN3O5/c1-15(28)26-23(17-7-10-19(11-8-17)27(29)30)32-22(25-26)20-13-18(24)9-12-21(20)31-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3/t23-/m0/s1
• InChIKey: RHVYECLAELLCGD-QHCPKHFHSA-N
• XLogP: 5.18
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.32
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063947) is 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(Br)ccc2OCc2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is RHVYECLAELLCGD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18BrN3O5/c1-15(28)26-23(17-7-10-19(11-8-17)27(29)30)32-22(25-26)20-13-18(24)9-12-21(20)31-14-16-5-3-2-4-6-16/h2-13,23H,14H2,1H3/t23-/m0/s1.

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

1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 496.32 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-5-(5-bromo-2-phenylmethoxyphenyl)-2-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).