[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

C27H24N2O6 — CID 1188295

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1
InChIInChI=1S/C27H24N2O6/c1-2-34-21-11-9-20(10-12-21)28-24(30)17-35-27(33)19-8-13-22-23(16-19)26(32)29(25(22)31)15-14-18-6-4-3-5-7-18/h3-13,16H,2,14-15,17H2,1H3,(H,28,30)
InChIKeyPOXHLXSZDWWNTI-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.72
Rot. Bonds9

About [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate

[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (PubChem CID 1188295) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
PubChem CID1188295
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1
InChIInChI=1S/C27H24N2O6/c1-2-34-21-11-9-20(10-12-21)28-24(30)17-35-27(33)19-8-13-22-23(16-19)26(32)29(25(22)31)15-14-18-6-4-3-5-7-18/h3-13,16H,2,14-15,17H2,1H3,(H,28,30)
InChIKeyPOXHLXSZDWWNTI-UHFFFAOYSA-N
XLogP3.72
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate (CID 1188295) is [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
The InChIKey is POXHLXSZDWWNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-2-34-21-11-9-20(10-12-21)28-24(30)17-35-27(33)19-8-13-22-23(16-19)26(32)29(25(22)31)15-14-18-6-4-3-5-7-18/h3-13,16H,2,14-15,17H2,1H3,(H,28,30).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate?
[2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate is sourced from PubChem (CID 1188295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).