[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C23H22N2O7 — CID 2590307

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C23H22N2O7/c1-13(2)7-8-25-21(27)16-5-3-14(9-17(16)22(25)28)23(29)30-11-20(26)24-15-4-6-18-19(10-15)32-12-31-18/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyXZJWOLFNJBUJJX-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.85
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2590307) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2590307
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIInChI=1S/C23H22N2O7/c1-13(2)7-8-25-21(27)16-5-3-14(9-17(16)22(25)28)23(29)30-11-20(26)24-15-4-6-18-19(10-15)32-12-31-18/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,26)
InChIKeyXZJWOLFNJBUJJX-UHFFFAOYSA-N
XLogP2.85
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 2590307) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XZJWOLFNJBUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-13(2)7-8-25-21(27)16-5-3-14(9-17(16)22(25)28)23(29)30-11-20(26)24-15-4-6-18-19(10-15)32-12-31-18/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2590307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).