1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one

C16H19NO — CID 3119210

IUPAC1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1c2ccccc2C(C)=CC1(C)C
InChIInChI=1S/C16H19NO/c1-5-8-15(18)17-14-10-7-6-9-13(14)12(2)11-16(17,3)4/h5-11H,1-4H3
InChIKeyUDJMXKXGBIRQHG-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.79
Rot. Bonds1

About 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one

1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one (PubChem CID 3119210) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one
PubChem CID3119210
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one
SMILESCC=CC(=O)N1c2ccccc2C(C)=CC1(C)C
InChIInChI=1S/C16H19NO/c1-5-8-15(18)17-14-10-7-6-9-13(14)12(2)11-16(17,3)4/h5-11H,1-4H3
InChIKeyUDJMXKXGBIRQHG-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one?
The IUPAC name of 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one (CID 3119210) is 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one.
What is the SMILES notation for 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one?
The canonical SMILES for 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one is CC=CC(=O)N1c2ccccc2C(C)=CC1(C)C.
What is the InChIKey of 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one?
The InChIKey is UDJMXKXGBIRQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-5-8-15(18)17-14-10-7-6-9-13(14)12(2)11-16(17,3)4/h5-11H,1-4H3.
What are the key properties of 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one?
1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4-trimethylquinolin-1-yl)but-2-en-1-one is sourced from PubChem (CID 3119210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).