3-(4-octoxyphenyl)pyrrolidine-2,5-dione

C18H25NO3 — CID 3095543

IUPAC3-(4-octoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCOc1ccc(C2CC(=O)NC2=O)cc1
InChIInChI=1S/C18H25NO3/c1-2-3-4-5-6-7-12-22-15-10-8-14(9-11-15)16-13-17(20)19-18(16)21/h8-11,16H,2-7,12-13H2,1H3,(H,19,20,21)
InChIKeyOTDGZYPGPZOASL-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.56
Rot. Bonds9

About 3-(4-octoxyphenyl)pyrrolidine-2,5-dione

3-(4-octoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 3095543) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(4-octoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-octoxyphenyl)pyrrolidine-2,5-dione
PubChem CID3095543
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-(4-octoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCCCCCOc1ccc(C2CC(=O)NC2=O)cc1
InChIInChI=1S/C18H25NO3/c1-2-3-4-5-6-7-12-22-15-10-8-14(9-11-15)16-13-17(20)19-18(16)21/h8-11,16H,2-7,12-13H2,1H3,(H,19,20,21)
InChIKeyOTDGZYPGPZOASL-UHFFFAOYSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-octoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-octoxyphenyl)pyrrolidine-2,5-dione (CID 3095543) is 3-(4-octoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-octoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-octoxyphenyl)pyrrolidine-2,5-dione is CCCCCCCCOc1ccc(C2CC(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-octoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is OTDGZYPGPZOASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-3-4-5-6-7-12-22-15-10-8-14(9-11-15)16-13-17(20)19-18(16)21/h8-11,16H,2-7,12-13H2,1H3,(H,19,20,21).
What are the key properties of 3-(4-octoxyphenyl)pyrrolidine-2,5-dione?
3-(4-octoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 303.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-octoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3095543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).