3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane

C25H28N2O2 — CID 145469808

IUPAC3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane
SMILESCC.CCc1cc2ccc(C(C)(C#N)Cc3cccc(C(C)=O)c3)cc2[nH]c1=O
InChIInChI=1S/C23H22N2O2.C2H6/c1-4-17-11-19-8-9-20(12-21(19)25-22(17)27)23(3,14-24)13-16-6-5-7-18(10-16)15(2)26;1-2/h5-12H,4,13H2,1-3H3,(H,25,27);1-2H3
InChIKeyWMTOFHGYUFZGQS-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.34
Rot. Bonds5

About 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane

3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane (PubChem CID 145469808) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane.

Molecular Properties

Compound Name3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane
PubChem CID145469808
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane
SMILESCC.CCc1cc2ccc(C(C)(C#N)Cc3cccc(C(C)=O)c3)cc2[nH]c1=O
InChIInChI=1S/C23H22N2O2.C2H6/c1-4-17-11-19-8-9-20(12-21(19)25-22(17)27)23(3,14-24)13-16-6-5-7-18(10-16)15(2)26;1-2/h5-12H,4,13H2,1-3H3,(H,25,27);1-2H3
InChIKeyWMTOFHGYUFZGQS-UHFFFAOYSA-N
XLogP5.34
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-N-methylbenzamide
CID 59393285
methyl 3-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]benzoate
CID 59393162
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-(methoxymethyl)phenyl]-2-methylpropanenitrile
CID 59393308
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-[3-(methylamino)phenyl]propanenitrile
CID 59392989
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-pyridin-3-ylpropanenitrile
CID 59393271
3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59392991
3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469749
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 59393338
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393436
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpropanenitrile
CID 59393456
3-(2,5-dimethylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393144
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-(2-methoxy-6-methyl-4-pyridinyl)-2-methylpropanenitrile
CID 70290208

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane?
The IUPAC name of 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane (CID 145469808) is 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane.
What is the SMILES notation for 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane?
The canonical SMILES for 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane is CC.CCc1cc2ccc(C(C)(C#N)Cc3cccc(C(C)=O)c3)cc2[nH]c1=O.
What is the InChIKey of 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane?
The InChIKey is WMTOFHGYUFZGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2.C2H6/c1-4-17-11-19-8-9-20(12-21(19)25-22(17)27)23(3,14-24)13-16-6-5-7-18(10-16)15(2)26;1-2/h5-12H,4,13H2,1-3H3,(H,25,27);1-2H3.
What are the key properties of 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane?
3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane has a molecular weight of 388.51 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile;ethane is sourced from PubChem (CID 145469808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).