diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate

C17H17NO7 — CID 594859

IUPACdiethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
SMILESCCOC(=O)C(C(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C17H17NO7/c1-3-24-16(22)13(17(23)25-4-2)12(19)9-18-14(20)10-7-5-6-8-11(10)15(18)21/h5-8,13H,3-4,9H2,1-2H3
InChIKeyNCITWUPFLDFKKG-UHFFFAOYSA-N
MW347.32 g/mol
LogP0.59
Rot. Bonds7

About diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate

diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate (PubChem CID 594859) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
PubChem CID594859
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namediethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
SMILESCCOC(=O)C(C(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OCC
InChIInChI=1S/C17H17NO7/c1-3-24-16(22)13(17(23)25-4-2)12(19)9-18-14(20)10-7-5-6-8-11(10)15(18)21/h5-8,13H,3-4,9H2,1-2H3
InChIKeyNCITWUPFLDFKKG-UHFFFAOYSA-N
XLogP0.59
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate 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

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
CID 594911
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
2-[3-(dimethylamino)-2-oxobutyl]isoindole-1,3-dione;ethene
CID 21497616
propyl (Z)-3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592110
propyl 3-amino-4-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 70592111
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate?
The IUPAC name of diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate (CID 594859) is diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate is CCOC(=O)C(C(=O)CN1C(=O)c2ccccc2C1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate?
The InChIKey is NCITWUPFLDFKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-3-24-16(22)13(17(23)25-4-2)12(19)9-18-14(20)10-7-5-6-8-11(10)15(18)21/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate?
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate has a molecular weight of 347.32 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate is sourced from PubChem (CID 594859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).