(2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate

C22H21NO8 — CID 158190866

IUPAC(2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate
SMILESCCOc1cccc(C2OCc3cc(COC(=O)ON4C(=O)CCC4=O)ccc3O2)c1
InChIInChI=1S/C22H21NO8/c1-2-27-17-5-3-4-15(11-17)21-28-13-16-10-14(6-7-18(16)30-21)12-29-22(26)31-23-19(24)8-9-20(23)25/h3-7,10-11,21H,2,8-9,12-13H2,1H3
InChIKeyFZSSGOBFCVAESZ-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.41
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate

(2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate (PubChem CID 158190866) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate
PubChem CID158190866
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate
SMILESCCOc1cccc(C2OCc3cc(COC(=O)ON4C(=O)CCC4=O)ccc3O2)c1
InChIInChI=1S/C22H21NO8/c1-2-27-17-5-3-4-15(11-17)21-28-13-16-10-14(6-7-18(16)30-21)12-29-22(26)31-23-19(24)8-9-20(23)25/h3-7,10-11,21H,2,8-9,12-13H2,1H3
InChIKeyFZSSGOBFCVAESZ-UHFFFAOYSA-N
XLogP3.41
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate (CID 158190866) is (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate is CCOc1cccc(C2OCc3cc(COC(=O)ON4C(=O)CCC4=O)ccc3O2)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate?
The InChIKey is FZSSGOBFCVAESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-2-27-17-5-3-4-15(11-17)21-28-13-16-10-14(6-7-18(16)30-21)12-29-22(26)31-23-19(24)8-9-20(23)25/h3-7,10-11,21H,2,8-9,12-13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate?
(2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate has a molecular weight of 427.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [2-(3-ethoxyphenyl)-4H-1,3-benzodioxin-6-yl]methyl carbonate is sourced from PubChem (CID 158190866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).