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

C14H17NO3 — CID 2835333

IUPAC3-(4-butoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(C2CC(=O)NC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(16)15-14(12)17/h4-7,12H,2-3,8-9H2,1H3,(H,15,16,17)
InChIKeyWMWKWPDLVAONJS-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.00
Rot. Bonds5

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

3-(4-butoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2835333) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-butoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2835333
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-(4-butoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCCOc1ccc(C2CC(=O)NC2=O)cc1
InChIInChI=1S/C14H17NO3/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(16)15-14(12)17/h4-7,12H,2-3,8-9H2,1H3,(H,15,16,17)
InChIKeyWMWKWPDLVAONJS-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.00
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-butoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-butoxyphenyl)pyrrolidine-2,5-dione (CID 2835333) is 3-(4-butoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-butoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-butoxyphenyl)pyrrolidine-2,5-dione is CCCCOc1ccc(C2CC(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is WMWKWPDLVAONJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(16)15-14(12)17/h4-7,12H,2-3,8-9H2,1H3,(H,15,16,17).
What are the key properties of 3-(4-butoxyphenyl)pyrrolidine-2,5-dione?
3-(4-butoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 247.29 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2835333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).