2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one

C17H22ClNO — CID 3695084

IUPAC2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one
SMILESCC1=CC(C)(C)N(C(=O)C(C)Cl)c2cc(C)c(C)cc21
InChIInChI=1S/C17H22ClNO/c1-10-7-14-12(3)9-17(5,6)19(16(20)13(4)18)15(14)8-11(10)2/h7-9,13H,1-6H3
InChIKeyUVJYGVJNMWEGTF-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.46
Rot. Bonds1

About 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one

2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one (PubChem CID 3695084) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one
PubChem CID3695084
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one
SMILESCC1=CC(C)(C)N(C(=O)C(C)Cl)c2cc(C)c(C)cc21
InChIInChI=1S/C17H22ClNO/c1-10-7-14-12(3)9-17(5,6)19(16(20)13(4)18)15(14)8-11(10)2/h7-9,13H,1-6H3
InChIKeyUVJYGVJNMWEGTF-UHFFFAOYSA-N
XLogP4.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one?
The IUPAC name of 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one (CID 3695084) is 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one?
The canonical SMILES for 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one is CC1=CC(C)(C)N(C(=O)C(C)Cl)c2cc(C)c(C)cc21.
What is the InChIKey of 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one?
The InChIKey is UVJYGVJNMWEGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-10-7-14-12(3)9-17(5,6)19(16(20)13(4)18)15(14)8-11(10)2/h7-9,13H,1-6H3.
What are the key properties of 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one?
2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one has a molecular weight of 291.82 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,2,4,6,7-pentamethylquinolin-1-yl)propan-1-one is sourced from PubChem (CID 3695084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).