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

C25H19F2NO4 — CID 58347271

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

2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58347271) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 58347271
• Molecular Formula: C25H19F2NO4
• Molecular Weight: 435.43 g/mol
• Exact Mass: 435.13
• IUPAC Name: 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• SMILES: CC(=O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1
• InChI: InChI=1S/C25H19F2NO4/c1-15(29)16-4-2-5-17(12-16)20-7-3-6-19(28-20)14-23(30)24(10-11-24)18-8-9-21-22(13-18)32-25(26,27)31-21/h2-9,12-13H,10-11,14H2,1H3
• InChIKey: XKGNDYMZVUABTH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 65.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.43
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58347271) is 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

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

The canonical SMILES for 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(=O)c1cccc(-c2cccc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)n2)c1.

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

The InChIKey is XKGNDYMZVUABTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-15(29)16-4-2-5-17(12-16)20-7-3-6-19(28-20)14-23(30)24(10-11-24)18-8-9-21-22(13-18)32-25(26,27)31-21/h2-9,12-13H,10-11,14H2,1H3.

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

2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 435.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-acetylphenyl)-2-pyridinyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58347271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).