4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one

C16H22ClNO — CID 132649789

IUPAC4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
SMILESCC1CC(C)(C)N(C(=O)CCCCl)c2ccccc21
InChIInChI=1S/C16H22ClNO/c1-12-11-16(2,3)18(15(19)9-6-10-17)14-8-5-4-7-13(12)14/h4-5,7-8,12H,6,9-11H2,1-3H3
InChIKeyHIHLRQUSEOSZEH-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.32
Rot. Bonds3

About 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one

4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one (PubChem CID 132649789) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
PubChem CID132649789
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
SMILESCC1CC(C)(C)N(C(=O)CCCCl)c2ccccc21
InChIInChI=1S/C16H22ClNO/c1-12-11-16(2,3)18(15(19)9-6-10-17)14-8-5-4-7-13(12)14/h4-5,7-8,12H,6,9-11H2,1-3H3
InChIKeyHIHLRQUSEOSZEH-UHFFFAOYSA-N
XLogP4.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.32
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 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one (CID 132649789) is 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one is CC1CC(C)(C)N(C(=O)CCCCl)c2ccccc21.
What is the InChIKey of 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one?
The InChIKey is HIHLRQUSEOSZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-12-11-16(2,3)18(15(19)9-6-10-17)14-8-5-4-7-13(12)14/h4-5,7-8,12H,6,9-11H2,1-3H3.
What are the key properties of 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one?
4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one has a molecular weight of 279.81 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one is sourced from PubChem (CID 132649789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).