6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one

C24H17F2N3O3 — CID 138597760

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one (PubChem CID 138597760) has the molecular formula C24H17F2N3O3 and a molecular weight of 433.41 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one
• PubChem CID: 138597760
• Molecular Formula: C24H17F2N3O3
• Molecular Weight: 433.41 g/mol
• Exact Mass: 433.12
• IUPAC Name: 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one
• SMILES: COc1cccc(-c2ccccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1
• InChI: InChI=1S/C24H17F2N3O3/c1-31-17-6-4-5-14(11-17)18-7-2-3-8-20(18)29-13-16-10-9-15(12-19(16)24(29)30)22-27-28-23(32-22)21(25)26/h2-12,21H,13H2,1H3
• InChIKey: UDBULPPWIFXJNS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.41
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one (CID 138597760) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one is COc1cccc(-c2ccccc2N2Cc3ccc(-c4nnc(C(F)F)o4)cc3C2=O)c1.

What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one?

The InChIKey is UDBULPPWIFXJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3/c1-31-17-6-4-5-14(11-17)18-7-2-3-8-20(18)29-13-16-10-9-15(12-19(16)24(29)30)22-27-28-23(32-22)21(25)26/h2-12,21H,13H2,1H3.

What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one?

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one has a molecular weight of 433.41 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 138597760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).