2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C20H17NO5 — CID 1218330

IUPAC2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(C)=O)cc2C1=O
InChIInChI=1S/C20H17NO5/c1-3-13-6-4-5-7-17(13)21-18(23)15-9-8-14(10-16(15)19(21)24)20(25)26-11-12(2)22/h4-10H,3,11H2,1-2H3
InChIKeyLJNZKKIJFYEFSR-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.80
Rot. Bonds5

About 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 1218330) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID1218330
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(C)=O)cc2C1=O
InChIInChI=1S/C20H17NO5/c1-3-13-6-4-5-7-17(13)21-18(23)15-9-8-14(10-16(15)19(21)24)20(25)26-11-12(2)22/h4-10H,3,11H2,1-2H3
InChIKeyLJNZKKIJFYEFSR-UHFFFAOYSA-N
XLogP2.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-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

Related Compounds

2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[2-(2,6-diethylanilino)-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1188306
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
(3,3-dimethyl-2-oxobutyl) 2-(2,6-diethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3844719
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
2-oxopropyl 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 2484796
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2437348
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593276
2-ethoxyethyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24518426
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8886213

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 1218330) is 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(C)=O)cc2C1=O.
What is the InChIKey of 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LJNZKKIJFYEFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-13-6-4-5-7-17(13)21-18(23)15-9-8-14(10-16(15)19(21)24)20(25)26-11-12(2)22/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(2-ethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 1218330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).