[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C25H24N2O6 — CID 46794771

About [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 46794771) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

• Compound Name: [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
• PubChem CID: 46794771
• Molecular Formula: C25H24N2O6
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.16
• IUPAC Name: [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
• SMILES: Cc1cc(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(C)n1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H24N2O6/c1-16-12-20(17(2)27(16)26-25(30)19-6-4-3-5-7-19)21(28)15-33-24(29)14-18-8-9-22-23(13-18)32-11-10-31-22/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,26,30)
• InChIKey: VVMKETSBZHOGDG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

The IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 46794771) is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

What is the SMILES notation for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

The canonical SMILES for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is Cc1cc(C(=O)COC(=O)Cc2ccc3c(c2)OCCO3)c(C)n1NC(=O)c1ccccc1.

What is the InChIKey of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

The InChIKey is VVMKETSBZHOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-16-12-20(17(2)27(16)26-25(30)19-6-4-3-5-7-19)21(28)15-33-24(29)14-18-8-9-22-23(13-18)32-11-10-31-22/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,26,30).

What are the key properties of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 448.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 46794771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).