2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one

C24H24F3NO3S — CID 139228806

IUPAC2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C24H24F3NO3S/c1-13-6-8-14(9-7-13)18-19-15(11-22(2,3)12-16(19)29)28-23(31,24(25,26)27)20(18)21(30)17-5-4-10-32-17/h4-10,18,20,28,31H,11-12H2,1-3H3
InChIKeyJFHSHLCLSZLHKL-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.14
Rot. Bonds3

About 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one

2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one (PubChem CID 139228806) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
PubChem CID139228806
Molecular FormulaC24H24F3NO3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
SMILESCc1ccc(C2C3=C(CC(C)(C)CC3=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C24H24F3NO3S/c1-13-6-8-14(9-7-13)18-19-15(11-22(2,3)12-16(19)29)28-23(31,24(25,26)27)20(18)21(30)17-5-4-10-32-17/h4-10,18,20,28,31H,11-12H2,1-3H3
InChIKeyJFHSHLCLSZLHKL-UHFFFAOYSA-N
XLogP5.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-hydroxy-7,7-dimethyl-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 139228815
(4R,5R,6R)-4-hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 35043792
ethyl 2-hydroxy-7,7-dimethyl-5-oxo-2-(1,1,2,2,2-pentafluoroethyl)-4-(4-phenylphenyl)-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58512912
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
(4R,5S,6R)-6-(4-chlorophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7126260
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 7221265
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[(4S,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 99805939
(4S,5R,6S)-6-(3,4-dihydroxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 92521114
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one (CID 139228806) is 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one is Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1.
What is the InChIKey of 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is JFHSHLCLSZLHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c1-13-6-8-14(9-7-13)18-19-15(11-22(2,3)12-16(19)29)28-23(31,24(25,26)27)20(18)21(30)17-5-4-10-32-17/h4-10,18,20,28,31H,11-12H2,1-3H3.
What are the key properties of 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one?
2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 463.52 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7,7-dimethyl-4-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 139228806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).