3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

C20H22N2O4 — CID 55393369

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C20H22N2O4/c1-4-21-13(2)12-17(14(21)3)20(25)26-11-7-10-22-18(23)15-8-5-6-9-16(15)19(22)24/h5-6,8-9,12H,4,7,10-11H2,1-3H3
InChIKeyUXCWWJSGEVUPJH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.97
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 55393369) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID55393369
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCn1c(C)cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)c1C
InChIInChI=1S/C20H22N2O4/c1-4-21-13(2)12-17(14(21)3)20(25)26-11-7-10-22-18(23)15-8-5-6-9-16(15)19(22)24/h5-6,8-9,12H,4,7,10-11H2,1-3H3
InChIKeyUXCWWJSGEVUPJH-UHFFFAOYSA-N
XLogP2.97
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate (CID 55393369) is 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is CCn1c(C)cc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)c1C.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is UXCWWJSGEVUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-21-13(2)12-17(14(21)3)20(25)26-11-7-10-22-18(23)15-8-5-6-9-16(15)19(22)24/h5-6,8-9,12H,4,7,10-11H2,1-3H3.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 55393369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).