ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate

C23H20N2O6 — CID 177251306

IUPACethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H20N2O6/c1-2-31-23(30)14-5-3-13(4-6-14)20(27)15-7-8-17-16(11-15)12-25(22(17)29)18-9-10-19(26)24-21(18)28/h3-8,11,18H,2,9-10,12H2,1H3,(H,24,26,28)
InChIKeyYHNHOVGYAXZVPY-UHFFFAOYSA-N
MW420.42 g/mol
LogP1.86
Rot. Bonds5

About ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate

ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate (PubChem CID 177251306) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
PubChem CID177251306
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Nameethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C23H20N2O6/c1-2-31-23(30)14-5-3-13(4-6-14)20(27)15-7-8-17-16(11-15)12-25(22(17)29)18-9-10-19(26)24-21(18)28/h3-8,11,18H,2,9-10,12H2,1H3,(H,24,26,28)
InChIKeyYHNHOVGYAXZVPY-UHFFFAOYSA-N
XLogP1.86
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

3-[6-(4-chlorobenzoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251278
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
3-[6-(2,5-dihydropyrrole-1-carbonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146150009
2-(2,6-dioxopiperidin-3-yl)-N-(3-methylbutan-2-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 155338775
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-[(2R,6S)-2,6-dimethylpiperazine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166410922
tert-butyl N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]heptyl]carbamate
CID 175891825
ethane;ethyl 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]piperidine-1-carboxylate
CID 178161563
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
N-[(3-aminophenyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
CID 166425852
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate?
The IUPAC name of ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate (CID 177251306) is ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate?
The canonical SMILES for ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate is CCOC(=O)c1ccc(C(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate?
The InChIKey is YHNHOVGYAXZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-2-31-23(30)14-5-3-13(4-6-14)20(27)15-7-8-17-16(11-15)12-25(22(17)29)18-9-10-19(26)24-21(18)28/h3-8,11,18H,2,9-10,12H2,1H3,(H,24,26,28).
What are the key properties of ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate?
ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate has a molecular weight of 420.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]benzoate is sourced from PubChem (CID 177251306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).