5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol

C30H25F2N3O5S — CID 122627827

About 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol

5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol (PubChem CID 122627827) has the molecular formula C30H25F2N3O5S and a molecular weight of 577.61 g/mol. Its IUPAC name is 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol.

Molecular Properties

• Compound Name: 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol
• PubChem CID: 122627827
• Molecular Formula: C30H25F2N3O5S
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.15
• IUPAC Name: 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol
• SMILES: Cc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2ccc3c(c2)C(O)C(F)(F)O3)c(C)n1
• InChI: InChI=1S/C30H25F2N3O5S/c1-16-15-35(17(2)33-16)25-10-8-20(19-6-5-7-22(12-19)41(4,37)38)13-23(25)27-28(39-18(3)34-27)21-9-11-26-24(14-21)29(36)30(31,32)40-26/h5-15,29,36H,1-4H3
• InChIKey: BVXGYPXPVHWWMC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol?

The IUPAC name of 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol (CID 122627827) is 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol.

What is the SMILES notation for 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol?

The canonical SMILES for 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol is Cc1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2-c2nc(C)oc2-c2ccc3c(c2)C(O)C(F)(F)O3)c(C)n1.

What is the InChIKey of 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol?

The InChIKey is BVXGYPXPVHWWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O5S/c1-16-15-35(17(2)33-16)25-10-8-20(19-6-5-7-22(12-19)41(4,37)38)13-23(25)27-28(39-18(3)34-27)21-9-11-26-24(14-21)29(36)30(31,32)40-26/h5-15,29,36H,1-4H3.

What are the key properties of 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol?

5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol has a molecular weight of 577.61 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(2,4-dimethylimidazol-1-yl)-5-(3-methylsulfonylphenyl)phenyl]-2-methyl-1,3-oxazol-5-yl]-2,2-difluoro-3H-1-benzofuran-3-ol is sourced from PubChem (CID 122627827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).