[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate

C36H24N6O9 — CID 118041982

About [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate

[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate (PubChem CID 118041982) has the molecular formula C36H24N6O9 and a molecular weight of 684.62 g/mol. Its IUPAC name is [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
• PubChem CID: 118041982
• Molecular Formula: C36H24N6O9
• Molecular Weight: 684.62 g/mol
• Exact Mass: 684.16
• IUPAC Name: [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(OC(C)=O)cc5)o4)cc(-c4nnc(-c5ccc(OC(C)=O)cc5)o4)c3)o2)cc1
• InChI: InChI=1S/C36H24N6O9/c1-19(43)46-28-10-4-22(5-11-28)31-37-40-34(49-31)25-16-26(35-41-38-32(50-35)23-6-12-29(13-7-23)47-20(2)44)18-27(17-25)36-42-39-33(51-36)24-8-14-30(15-9-24)48-21(3)45/h4-18H,1-3H3
• InChIKey: ULKNEHHERZGPQT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 195.66 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

The IUPAC name of [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate (CID 118041982) is [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate.

What is the SMILES notation for [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

The canonical SMILES for [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2nnc(-c3cc(-c4nnc(-c5ccc(OC(C)=O)cc5)o4)cc(-c4nnc(-c5ccc(OC(C)=O)cc5)o4)c3)o2)cc1.

What is the InChIKey of [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

The InChIKey is ULKNEHHERZGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6O9/c1-19(43)46-28-10-4-22(5-11-28)31-37-40-34(49-31)25-16-26(35-41-38-32(50-35)23-6-12-29(13-7-23)47-20(2)44)18-27(17-25)36-42-39-33(51-36)24-8-14-30(15-9-24)48-21(3)45/h4-18H,1-3H3.

What are the key properties of [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate?

[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate has a molecular weight of 684.62 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate is sourced from PubChem (CID 118041982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).