[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C22H24N2O6 — CID 2552713

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C22H24N2O6/c1-14-12-18(15(2)23(14)10-11-29-3)19(25)13-30-20(26)8-9-24-21(27)16-6-4-5-7-17(16)22(24)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyDZMVEEBRYYEFAC-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.16
Rot. Bonds9

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2552713) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2552713
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C22H24N2O6/c1-14-12-18(15(2)23(14)10-11-29-3)19(25)13-30-20(26)8-9-24-21(27)16-6-4-5-7-17(16)22(24)28/h4-7,12H,8-11,13H2,1-3H3
InChIKeyDZMVEEBRYYEFAC-UHFFFAOYSA-N
XLogP2.16
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 2552713) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is COCCn1c(C)cc(C(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DZMVEEBRYYEFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14-12-18(15(2)23(14)10-11-29-3)19(25)13-30-20(26)8-9-24-21(27)16-6-4-5-7-17(16)22(24)28/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2552713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).