2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one

C21H23NO2 — CID 167644306

IUPAC2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
SMILESCC1(C)CC(=O)c2ccccc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H23NO2/c1-21(2)15-19(23)17-12-6-7-13-18(17)22(21)20(24)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
InChIKeyPPYKCGXFFDRPEK-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.41
Rot. Bonds4

About 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one

2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one (PubChem CID 167644306) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
PubChem CID167644306
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
SMILESCC1(C)CC(=O)c2ccccc2N1C(=O)CCCc1ccccc1
InChIInChI=1S/C21H23NO2/c1-21(2)15-19(23)17-12-6-7-13-18(17)22(21)20(24)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
InChIKeyPPYKCGXFFDRPEK-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
CID 167573407
1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
CID 167692170
1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167704570
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
2,2-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-one
CID 115275193
1-(8-fluoro-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167559807
1-[4-(4-fluorophenyl)butanoyl]-2,3-dihydroquinolin-4-one
CID 110612549
1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
CID 167675565
1-(2,2-dimethyl-7-morpholin-4-yl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167545122
5-phenylpentan-2-one
CID 16701
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
5,5-dimethyl-1-(3-phenylpropanoyl)imidazolidine-2,4-dione
CID 110191669

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one?
The IUPAC name of 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one (CID 167644306) is 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one?
The canonical SMILES for 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one is CC1(C)CC(=O)c2ccccc2N1C(=O)CCCc1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one?
The InChIKey is PPYKCGXFFDRPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2)15-19(23)17-12-6-7-13-18(17)22(21)20(24)14-8-11-16-9-4-3-5-10-16/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3.
What are the key properties of 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one?
2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one has a molecular weight of 321.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one is sourced from PubChem (CID 167644306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).