[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate

C25H22F3NO5 — CID 3664752

About [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 3664752) has the molecular formula C25H22F3NO5 and a molecular weight of 473.45 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
• PubChem CID: 3664752
• Molecular Formula: C25H22F3NO5
• Molecular Weight: 473.45 g/mol
• Exact Mass: 473.15
• IUPAC Name: [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(C)n1CC1COc2ccccc2O1
• InChI: InChI=1S/C25H22F3NO5/c1-15-11-20(16(2)29(15)12-19-13-32-22-5-3-4-6-23(22)34-19)21(30)14-33-24(31)17-7-9-18(10-8-17)25(26,27)28/h3-11,19H,12-14H2,1-2H3
• InChIKey: XRIKEHJXARNXCD-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 66.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?

The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 3664752) is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate.

What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?

The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(C(F)(F)F)cc2)c(C)n1CC1COc2ccccc2O1.

What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?

The InChIKey is XRIKEHJXARNXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO5/c1-15-11-20(16(2)29(15)12-19-13-32-22-5-3-4-6-23(22)34-19)21(30)14-33-24(31)17-7-9-18(10-8-17)25(26,27)28/h3-11,19H,12-14H2,1-2H3.

What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate?

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 473.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 3664752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).