[2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate

C26H21ClN4O7 — CID 98222029

About [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate

[2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate (PubChem CID 98222029) has the molecular formula C26H21ClN4O7 and a molecular weight of 536.93 g/mol. Its IUPAC name is [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate
• PubChem CID: 98222029
• Molecular Formula: C26H21ClN4O7
• Molecular Weight: 536.93 g/mol
• Exact Mass: 536.11
• IUPAC Name: [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate
• SMILES: CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3cccc(NC(=O)c4ccccc4C)c3)O2)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H21ClN4O7/c1-14-7-4-5-10-20(14)24(34)28-19-9-6-8-17(11-19)26-30(15(2)32)29-25(38-26)21-12-18(27)13-22(31(35)36)23(21)37-16(3)33/h4-13,26H,1-3H3,(H,28,34)/t26-/m0/s1
• InChIKey: XKACVFPDCWWTAJ-SANMLTNESA-N
• XLogP: 4.97
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.93
LogP ≤ 5	4.97
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-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate?

The IUPAC name of [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate (CID 98222029) is [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate.

What is the SMILES notation for [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate?

The canonical SMILES for [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate is CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3cccc(NC(=O)c4ccccc4C)c3)O2)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate?

The InChIKey is XKACVFPDCWWTAJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H21ClN4O7/c1-14-7-4-5-10-20(14)24(34)28-19-9-6-8-17(11-19)26-30(15(2)32)29-25(38-26)21-12-18(27)13-22(31(35)36)23(21)37-16(3)33/h4-13,26H,1-3H3,(H,28,34)/t26-/m0/s1.

What are the key properties of [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate?

[2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate has a molecular weight of 536.93 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-3-acetyl-2-[3-[(2-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-5-yl]-4-chloro-6-nitrophenyl] acetate is sourced from PubChem (CID 98222029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).