[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C28H28N2O6 — CID 42981421

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 42981421) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 42981421
• Molecular Formula: C28H28N2O6
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.19
• IUPAC Name: [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
• SMILES: COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1C
• InChI: InChI=1S/C28H28N2O6/c1-17-12-23(19(3)30(17)18(2)15-35-4)25(31)16-36-28(34)21-10-11-22-24(13-21)27(33)29(26(22)32)14-20-8-6-5-7-9-20/h5-13,18H,14-16H2,1-4H3
• InChIKey: BHRSNHVSPDBBDI-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 42981421) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1C.

What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is BHRSNHVSPDBBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-17-12-23(19(3)30(17)18(2)15-35-4)25(31)16-36-28(34)21-10-11-22-24(13-21)27(33)29(26(22)32)14-20-8-6-5-7-9-20/h5-13,18H,14-16H2,1-4H3.

What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 42981421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).