2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone

C25H25NO5 — CID 41321231

About 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 41321231) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 41321231
• Molecular Formula: C25H25NO5
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.17
• IUPAC Name: 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: CC(=O)c1cccc(OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1
• InChI: InChI=1S/C25H25NO5/c1-16-11-22(23(28)15-29-20-8-6-7-19(12-20)18(3)27)17(2)26(16)13-21-14-30-24-9-4-5-10-25(24)31-21/h4-12,21H,13-15H2,1-3H3/t21-/m0/s1
• InChIKey: NJTYXFXEKZDJPN-NRFANRHFSA-N
• XLogP: 4.41
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 41321231) is 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1cccc(OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1.

What is the InChIKey of 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is NJTYXFXEKZDJPN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-11-22(23(28)15-29-20-8-6-7-19(12-20)18(3)27)17(2)26(16)13-21-14-30-24-9-4-5-10-25(24)31-21/h4-12,21H,13-15H2,1-3H3/t21-/m0/s1.

What are the key properties of 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone?

2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 419.48 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetylphenoxy)-1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 41321231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).