1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C22H17N5O8 — CID 95063846

About 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 95063846) has the molecular formula C22H17N5O8 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• PubChem CID: 95063846
• Molecular Formula: C22H17N5O8
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.11
• IUPAC Name: 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
• SMILES: COc1cc([C@H]2OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C22H17N5O8/c1-13(28)25-22(35-21(24-25)14-4-3-5-16(10-14)26(29)30)15-6-8-18(19(11-15)33-2)34-20-9-7-17(12-23-20)27(31)32/h3-12,22H,1-2H3/t22-/m1/s1
• InChIKey: YNTVRLPUAXGXMR-JOCHJYFZSA-N
• XLogP: 3.94
• TPSA: 159.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The IUPAC name of 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 95063846) is 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

What is the SMILES notation for 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The canonical SMILES for 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc([C@H]2OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)ccc1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

The InChIKey is YNTVRLPUAXGXMR-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17N5O8/c1-13(28)25-22(35-21(24-25)14-4-3-5-16(10-14)26(29)30)15-6-8-18(19(11-15)33-2)34-20-9-7-17(12-23-20)27(31)32/h3-12,22H,1-2H3/t22-/m1/s1.

What are the key properties of 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?

1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 479.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]-5-(3-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 95063846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).