(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one

C18H23NO — CID 755165

IUPAC(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C
InChIInChI=1S/C18H23NO/c1-7-8-17(20)19-16-10-13(3)12(2)9-15(16)14(4)11-18(19,5)6/h7-11H,1-6H3/b8-7+
InChIKeyNXJIKOYNOGVTEY-BQYQJAHWSA-N
MW269.39 g/mol
LogP4.41
Rot. Bonds1

About (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one

(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one (PubChem CID 755165) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one
PubChem CID755165
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C
InChIInChI=1S/C18H23NO/c1-7-8-17(20)19-16-10-13(3)12(2)9-15(16)14(4)11-18(19,5)6/h7-11H,1-6H3/b8-7+
InChIKeyNXJIKOYNOGVTEY-BQYQJAHWSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.41
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 (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one (CID 755165) is (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one?
The InChIKey is NXJIKOYNOGVTEY-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H23NO/c1-7-8-17(20)19-16-10-13(3)12(2)9-15(16)14(4)11-18(19,5)6/h7-11H,1-6H3/b8-7+.
What are the key properties of (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one?
(E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one has a molecular weight of 269.39 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2,4,6,7-pentamethylquinolin-1-yl)but-2-en-1-one is sourced from PubChem (CID 755165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).