[2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate

C25H19BrN4O7 — CID 98222623

About [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate

[2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate (PubChem CID 98222623) has the molecular formula C25H19BrN4O7 and a molecular weight of 567.35 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate.

Molecular Properties

• Compound Name: [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
• PubChem CID: 98222623
• Molecular Formula: C25H19BrN4O7
• Molecular Weight: 567.35 g/mol
• Exact Mass: 566.04
• IUPAC Name: [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
• SMILES: CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)O1
• InChI: InChI=1S/C25H19BrN4O7/c1-14(31)29-25(37-24(28-29)21-13-18(26)8-11-22(21)36-15(2)32)16-6-9-19(10-7-16)27-23(33)17-4-3-5-20(12-17)30(34)35/h3-13,25H,1-2H3,(H,27,33)/t25-/m1/s1
• InChIKey: RODWSPAARDRTJZ-RUZDIDTESA-N
• XLogP: 4.77
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.35
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
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-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?

The IUPAC name of [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate (CID 98222623) is [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate.

What is the SMILES notation for [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?

The canonical SMILES for [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate is CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)O1.

What is the InChIKey of [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?

The InChIKey is RODWSPAARDRTJZ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H19BrN4O7/c1-14(31)29-25(37-24(28-29)21-13-18(26)8-11-22(21)36-15(2)32)16-6-9-19(10-7-16)27-23(33)17-4-3-5-20(12-17)30(34)35/h3-13,25H,1-2H3,(H,27,33)/t25-/m1/s1.

What are the key properties of [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?

[2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate has a molecular weight of 567.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R)-3-acetyl-2-[4-[(3-nitrobenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate is sourced from PubChem (CID 98222623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).