[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C22H22N2O7 — CID 2416790

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H22N2O7/c1-29-14-9-10-18(30-2)17(12-14)23-19(25)13-31-20(26)8-5-11-24-21(27)15-6-3-4-7-16(15)22(24)28/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,23,25)
InChIKeyDWKUOVHQAAATOR-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.26
Rot. Bonds9

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 2416790) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID2416790
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H22N2O7/c1-29-14-9-10-18(30-2)17(12-14)23-19(25)13-31-20(26)8-5-11-24-21(27)15-6-3-4-7-16(15)22(24)28/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,23,25)
InChIKeyDWKUOVHQAAATOR-UHFFFAOYSA-N
XLogP2.26
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.26
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-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 2416790) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is COc1ccc(OC)c(NC(=O)COC(=O)CCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is DWKUOVHQAAATOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-29-14-9-10-18(30-2)17(12-14)23-19(25)13-31-20(26)8-5-11-24-21(27)15-6-3-4-7-16(15)22(24)28/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 426.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 2416790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).