2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C28H25F2NO4 — CID 58347237

About 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58347237) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 58347237
• Molecular Formula: C28H25F2NO4
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.18
• IUPAC Name: 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• SMILES: CC(=O)c1ccc(C)c(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1C
• InChI: InChI=1S/C28H25F2NO4/c1-15-6-9-21(18(4)32)17(3)25(15)26-16(2)5-8-20(31-26)14-24(33)27(11-12-27)19-7-10-22-23(13-19)35-28(29,30)34-22/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: UQEPMGPIHXOUCG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The IUPAC name of 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58347237) is 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

What is the SMILES notation for 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(=O)c1ccc(C)c(-c2nc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1C.

What is the InChIKey of 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is UQEPMGPIHXOUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-15-6-9-21(18(4)32)17(3)25(15)26-16(2)5-8-20(31-26)14-24(33)27(11-12-27)19-7-10-22-23(13-19)35-28(29,30)34-22/h5-10,13H,11-12,14H2,1-4H3.

What are the key properties of 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 477.51 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-acetyl-2,6-dimethylphenyl)-5-methyl-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58347237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).