(E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one

C17H21NO — CID 750408

IUPAC(E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C
InChIInChI=1S/C17H21NO/c1-6-7-16(19)18-15-9-8-12(2)10-14(15)13(3)11-17(18,4)5/h6-11H,1-5H3/b7-6+
InChIKeyBNIYOKRWDLGTJC-VOTSOKGWSA-N
MW255.36 g/mol
LogP4.10
Rot. Bonds1

About (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one

(E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one (PubChem CID 750408) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one
PubChem CID750408
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C
InChIInChI=1S/C17H21NO/c1-6-7-16(19)18-15-9-8-12(2)10-14(15)13(3)11-17(18,4)5/h6-11H,1-5H3/b7-6+
InChIKeyBNIYOKRWDLGTJC-VOTSOKGWSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Hydroxyquinoline
CID 6038
Crotamiton
CID 2883
N-Ethyl-o-crotonotoluidide
CID 688020
4-Methylquinolin-2-ol
CID 69088
N-(2,4-Dimethylphenyl)acetamide
CID 16303
1,1'-(Methylenedi-p-phenylene)bismaleimide
CID 83648
1-Methyl-2-quinolone
CID 11820
N-(4-Methylphenyl)maleimide
CID 15399
6-Methylquinolin-2(1H)-one
CID 12237458
N-2-Tolylmaleimide
CID 19989
4,8-Dimethyl-2-hydroxyquinoline
CID 220708
1-(2,2,4-trimethylquinolin-1(2H)-yl)ethanone
CID 698299

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one (CID 750408) is (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1c2ccc(C)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one?
The InChIKey is BNIYOKRWDLGTJC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21NO/c1-6-7-16(19)18-15-9-8-12(2)10-14(15)13(3)11-17(18,4)5/h6-11H,1-5H3/b7-6+.
What are the key properties of (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one?
(E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one has a molecular weight of 255.36 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2,4,6-tetramethylquinolin-1-yl)but-2-en-1-one is sourced from PubChem (CID 750408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).