[2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C21H18N2O6 — CID 2642293

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O
InChIInChI=1S/C21H18N2O6/c1-3-10-23-19(25)14-9-8-13(11-15(14)20(23)26)21(27)29-12-18(24)22-16-6-4-5-7-17(16)28-2/h3-9,11H,1,10,12H2,2H3,(H,22,24)
InChIKeyHSDHWIOFGIRULT-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.27
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 2642293) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID2642293
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O
InChIInChI=1S/C21H18N2O6/c1-3-10-23-19(25)14-9-8-13(11-15(14)20(23)26)21(27)29-12-18(24)22-16-6-4-5-7-17(16)28-2/h3-9,11H,1,10,12H2,2H3,(H,22,24)
InChIKeyHSDHWIOFGIRULT-UHFFFAOYSA-N
XLogP2.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 2642293) is [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3OC)cc2C1=O.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is HSDHWIOFGIRULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-3-10-23-19(25)14-9-8-13(11-15(14)20(23)26)21(27)29-12-18(24)22-16-6-4-5-7-17(16)28-2/h3-9,11H,1,10,12H2,2H3,(H,22,24).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 2642293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).