[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate

C21H17NO4 — CID 3662156

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCCC1=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H17NO4/c23-18-10-5-11-22(18)19(24)13-26-21(25)20-16-8-3-1-6-14(16)12-15-7-2-4-9-17(15)20/h1-4,6-9,12H,5,10-11,13H2
InChIKeyXUPJXHVTXLWDTM-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.30
Rot. Bonds3

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate (PubChem CID 3662156) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate
PubChem CID3662156
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCCC1=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H17NO4/c23-18-10-5-11-22(18)19(24)13-26-21(25)20-16-8-3-1-6-14(16)12-15-7-2-4-9-17(15)20/h1-4,6-9,12H,5,10-11,13H2
InChIKeyXUPJXHVTXLWDTM-UHFFFAOYSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2627836
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1H-indole-2-carboxylate
CID 7722919
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylquinoline-4-carboxylate
CID 2633522
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2631739
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2632002
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-aminobenzoate
CID 7890817
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7551121
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4652895
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 2633537
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-amino-4-chlorobenzoate
CID 2630465

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate (CID 3662156) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate is O=C(OCC(=O)N1CCCC1=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate?
The InChIKey is XUPJXHVTXLWDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c23-18-10-5-11-22(18)19(24)13-26-21(25)20-16-8-3-1-6-14(16)12-15-7-2-4-9-17(15)20/h1-4,6-9,12H,5,10-11,13H2.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] anthracene-9-carboxylate is sourced from PubChem (CID 3662156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).