2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one

C21H22FNO — CID 169256709

IUPAC2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one
SMILESCc1cc(C(C)(C)C)ccc1-c1[nH]c2ccc(F)cc2c(=O)c1C
InChIInChI=1S/C21H22FNO/c1-12-10-14(21(3,4)5)6-8-16(12)19-13(2)20(24)17-11-15(22)7-9-18(17)23-19/h6-11H,1-5H3,(H,23,24)
InChIKeyMKQFREDIYUGWFD-UHFFFAOYSA-N
MW323.41 g/mol
LogP5.25
Rot. Bonds1

About 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one

2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one (PubChem CID 169256709) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one
PubChem CID169256709
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one
SMILESCc1cc(C(C)(C)C)ccc1-c1[nH]c2ccc(F)cc2c(=O)c1C
InChIInChI=1S/C21H22FNO/c1-12-10-14(21(3,4)5)6-8-16(12)19-13(2)20(24)17-11-15(22)7-9-18(17)23-19/h6-11H,1-5H3,(H,23,24)
InChIKeyMKQFREDIYUGWFD-UHFFFAOYSA-N
XLogP5.25
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-fluoro-2-(4-fluorophenyl)-3-methyl-1H-quinolin-4-one
CID 131850823
6-tert-butyl-2,3-dimethyl-1H-quinolin-4-one
CID 54891238
6-chloro-2-(4-fluorophenyl)-3-methyl-1H-quinolin-4-one
CID 131850822
2-tert-butyl-6-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106514957
7-tert-butyl-1,2,3,4-tetrahydrocyclopenta[b]quinolin-9-one
CID 58759349
5-tert-butyl-2-(5-fluoro-2-methoxyphenyl)-1H-indole-3-carbaldehyde
CID 5143161
2-fluoro-5,11-dihydroquinolino[3,2-b]quinoline-6,12-dione
CID 58939138
2-[5-tert-butyl-2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid
CID 3679279
6-fluoro-3-methyl-9H-carbazole-1,4-dione
CID 14831887
7-fluoro-9-oxo-10H-acridine-2-carboxylic acid
CID 75478956
2-[2,5-dimethyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl]-6-fluoro-1H-quinolin-4-one
CID 169257044
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one (CID 169256709) is 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one is Cc1cc(C(C)(C)C)ccc1-c1[nH]c2ccc(F)cc2c(=O)c1C.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one?
The InChIKey is MKQFREDIYUGWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c1-12-10-14(21(3,4)5)6-8-16(12)19-13(2)20(24)17-11-15(22)7-9-18(17)23-19/h6-11H,1-5H3,(H,23,24).
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one?
2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one has a molecular weight of 323.41 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-6-fluoro-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 169256709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).