1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone

C20H22BrNO — CID 1068426

IUPAC1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@](C)(c2ccc(Br)cc2)CC1(C)C
InChIInChI=1S/C20H22BrNO/c1-14(23)22-18-8-6-5-7-17(18)20(4,13-19(22,2)3)15-9-11-16(21)12-10-15/h5-12H,13H2,1-4H3/t20-/m0/s1
InChIKeyJGFXGBLLBJVLGO-FQEVSTJZSA-N
MW372.31 g/mol
LogP5.29
Rot. Bonds1

About 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone

1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone (PubChem CID 1068426) has the molecular formula C20H22BrNO and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
PubChem CID1068426
Molecular FormulaC20H22BrNO
Molecular Weight372.31 g/mol
Exact Mass371.09
IUPAC Name1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@](C)(c2ccc(Br)cc2)CC1(C)C
InChIInChI=1S/C20H22BrNO/c1-14(23)22-18-8-6-5-7-17(18)20(4,13-19(22,2)3)15-9-11-16(21)12-10-15/h5-12H,13H2,1-4H3/t20-/m0/s1
InChIKeyJGFXGBLLBJVLGO-FQEVSTJZSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-phenylmethanone
CID 3124468
1-[6-amino-4-(4-hydroxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 68626879
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
2,2,2-trifluoro-1-[(4S)-4-(4-methoxyphenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1378073
[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-(4-fluorophenyl)methanone
CID 3721009
3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide
CID 4204208
1-[7-(1,3-benzodioxol-5-yl)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethanone
CID 23990794
(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 2307898
furan-2-yl-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 672092
1-[2-oxo-2-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 1224796
N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
CID 7313086
1-(4-bromophenyl)-1,3,3-trimethyl-2H-indene
CID 155775564

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone (CID 1068426) is 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2[C@](C)(c2ccc(Br)cc2)CC1(C)C.
What is the InChIKey of 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
The InChIKey is JGFXGBLLBJVLGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22BrNO/c1-14(23)22-18-8-6-5-7-17(18)20(4,13-19(22,2)3)15-9-11-16(21)12-10-15/h5-12H,13H2,1-4H3/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone?
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone has a molecular weight of 372.31 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone is sourced from PubChem (CID 1068426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).