[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate

C21H14N2O8 — CID 2171175

IUPAC[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H14N2O8/c24-16(9-22-15-8-4-3-7-14(15)18(26)21(22)29)30-10-17(25)31-11-23-19(27)12-5-1-2-6-13(12)20(23)28/h1-8H,9-11H2
InChIKeyAJJAFCPXBXTZLX-UHFFFAOYSA-N
MW422.35 g/mol
LogP0.56
Rot. Bonds6

About [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate

[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate (PubChem CID 2171175) has the molecular formula C21H14N2O8 and a molecular weight of 422.35 g/mol. Its IUPAC name is [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Name[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
PubChem CID2171175
Molecular FormulaC21H14N2O8
Molecular Weight422.35 g/mol
Exact Mass422.08
IUPAC Name[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H14N2O8/c24-16(9-22-15-8-4-3-7-14(15)18(26)21(22)29)30-10-17(25)31-11-23-19(27)12-5-1-2-6-13(12)20(23)28/h1-8H,9-11H2
InChIKeyAJJAFCPXBXTZLX-UHFFFAOYSA-N
XLogP0.56
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The IUPAC name of [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate (CID 2171175) is [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate is O=C(COC(=O)CN1C(=O)C(=O)c2ccccc21)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
The InChIKey is AJJAFCPXBXTZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O8/c24-16(9-22-15-8-4-3-7-14(15)18(26)21(22)29)30-10-17(25)31-11-23-19(27)12-5-1-2-6-13(12)20(23)28/h1-8H,9-11H2.
What are the key properties of [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate?
[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate has a molecular weight of 422.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 2171175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).