[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C26H22N2O6 — CID 3912958

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C
InChIInChI=1S/C26H22N2O6/c1-14-22(16(3)29)15(2)27-23(14)21(30)13-34-26(33)18-8-6-7-17(11-18)12-28-24(31)19-9-4-5-10-20(19)25(28)32/h4-11,27H,12-13H2,1-3H3
InChIKeyCDOJTGPTDOSHME-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.67
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 3912958) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID3912958
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C
InChIInChI=1S/C26H22N2O6/c1-14-22(16(3)29)15(2)27-23(14)21(30)13-34-26(33)18-8-6-7-17(11-18)12-28-24(31)19-9-4-5-10-20(19)25(28)32/h4-11,27H,12-13H2,1-3H3
InChIKeyCDOJTGPTDOSHME-UHFFFAOYSA-N
XLogP3.67
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[2-(4-chlorophenyl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
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[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 3912958) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is CDOJTGPTDOSHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-14-22(16(3)29)15(2)27-23(14)21(30)13-34-26(33)18-8-6-7-17(11-18)12-28-24(31)19-9-4-5-10-20(19)25(28)32/h4-11,27H,12-13H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 458.47 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 3912958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).