2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole

C30H20N6O7 — CID 3603078

About 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole

2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole (PubChem CID 3603078) has the molecular formula C30H20N6O7 and a molecular weight of 576.53 g/mol. Its IUPAC name is 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
• PubChem CID: 3603078
• Molecular Formula: C30H20N6O7
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
• SMILES: Cc1ccc(-c2nnc(-c3ccc(Oc4ccc(-c5nnc(-c6ccc(C)c([N+](=O)[O-])c6)o5)cc4)cc3)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H20N6O7/c1-17-3-5-21(15-25(17)35(37)38)29-33-31-27(42-29)19-7-11-23(12-8-19)41-24-13-9-20(10-14-24)28-32-34-30(43-28)22-6-4-18(2)26(16-22)36(39)40/h3-16H,1-2H3
• InChIKey: DKHVBFHUBHGQTR-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 173.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole (CID 3603078) is 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3ccc(Oc4ccc(-c5nnc(-c6ccc(C)c([N+](=O)[O-])c6)o5)cc4)cc3)o2)cc1[N+](=O)[O-].

What is the InChIKey of 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole?

The InChIKey is DKHVBFHUBHGQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N6O7/c1-17-3-5-21(15-25(17)35(37)38)29-33-31-27(42-29)19-7-11-23(12-8-19)41-24-13-9-20(10-14-24)28-32-34-30(43-28)22-6-4-18(2)26(16-22)36(39)40/h3-16H,1-2H3.

What are the key properties of 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole?

2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole has a molecular weight of 576.53 g/mol, XLogP of 7.35, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3603078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).