1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone

C15H15Cl2NO — CID 82449477

IUPAC1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone
SMILESCC(=O)c1cc(C(C)(C)C)nc2cc(Cl)cc(Cl)c12
InChIInChI=1S/C15H15Cl2NO/c1-8(19)10-7-13(15(2,3)4)18-12-6-9(16)5-11(17)14(10)12/h5-7H,1-4H3
InChIKeyJDAJRINGIWIQOK-UHFFFAOYSA-N
MW296.20 g/mol
LogP5.04
Rot. Bonds1

About 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone

1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone (PubChem CID 82449477) has the molecular formula C15H15Cl2NO and a molecular weight of 296.20 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone
PubChem CID82449477
Molecular FormulaC15H15Cl2NO
Molecular Weight296.20 g/mol
Exact Mass295.05
IUPAC Name1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone
SMILESCC(=O)c1cc(C(C)(C)C)nc2cc(Cl)cc(Cl)c12
InChIInChI=1S/C15H15Cl2NO/c1-8(19)10-7-13(15(2,3)4)18-12-6-9(16)5-11(17)14(10)12/h5-7H,1-4H3
InChIKeyJDAJRINGIWIQOK-UHFFFAOYSA-N
XLogP5.04
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.20
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone (CID 82449477) is 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone is CC(=O)c1cc(C(C)(C)C)nc2cc(Cl)cc(Cl)c12.
What is the InChIKey of 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone?
The InChIKey is JDAJRINGIWIQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO/c1-8(19)10-7-13(15(2,3)4)18-12-6-9(16)5-11(17)14(10)12/h5-7H,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone?
1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone has a molecular weight of 296.20 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dichloroquinolin-4-yl)ethanone is sourced from PubChem (CID 82449477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).