1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione

C17H19NO2 — CID 67749593

IUPAC1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(C#CCCN2C(=O)CCC2=O)c(C)c1
InChIInChI=1S/C17H19NO2/c1-12-10-13(2)15(14(3)11-12)6-4-5-9-18-16(19)7-8-17(18)20/h10-11H,5,7-9H2,1-3H3
InChIKeyYEBYZPHWWVKUKR-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.50
Rot. Bonds2

About 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione

1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione (PubChem CID 67749593) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione
PubChem CID67749593
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione
SMILESCc1cc(C)c(C#CCCN2C(=O)CCC2=O)c(C)c1
InChIInChI=1S/C17H19NO2/c1-12-10-13(2)15(14(3)11-12)6-4-5-9-18-16(19)7-8-17(18)20/h10-11H,5,7-9H2,1-3H3
InChIKeyYEBYZPHWWVKUKR-UHFFFAOYSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione (CID 67749593) is 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione is Cc1cc(C)c(C#CCCN2C(=O)CCC2=O)c(C)c1.
What is the InChIKey of 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione?
The InChIKey is YEBYZPHWWVKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-10-13(2)15(14(3)11-12)6-4-5-9-18-16(19)7-8-17(18)20/h10-11H,5,7-9H2,1-3H3.
What are the key properties of 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione?
1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione has a molecular weight of 269.34 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4,6-trimethylphenyl)but-3-ynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 67749593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).