3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile

C22H21FN2O — CID 163663125

IUPAC3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile
SMILESC/C(=C1/CCCNC1=O)c1cc(C#N)cc(-c2ccc(F)c(C)c2)c1C
InChIInChI=1S/C22H21FN2O/c1-13-9-17(6-7-21(13)23)20-11-16(12-24)10-19(15(20)3)14(2)18-5-4-8-25-22(18)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,25,26)/b18-14+
InChIKeyIWCAXSJRBQMNTJ-NBVRZTHBSA-N
MW348.42 g/mol
LogP4.66
Rot. Bonds2

About 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile

3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile (PubChem CID 163663125) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile
PubChem CID163663125
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile
SMILESC/C(=C1/CCCNC1=O)c1cc(C#N)cc(-c2ccc(F)c(C)c2)c1C
InChIInChI=1S/C22H21FN2O/c1-13-9-17(6-7-21(13)23)20-11-16(12-24)10-19(15(20)3)14(2)18-5-4-8-25-22(18)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,25,26)/b18-14+
InChIKeyIWCAXSJRBQMNTJ-NBVRZTHBSA-N
XLogP4.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[1-[3-(6-chloro-3-pyridinyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
CID 126661316
(3E)-3-[1-[3-(2,4-dichlorophenyl)-5-fluoro-2-methylphenyl]ethylidene]piperidin-2-one
CID 126660992
7-(4-fluoro-3-methylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 157327908
4-methyl-3-(4-nitrophenyl)-5-[(E)-(2-oxopiperidin-3-ylidene)methyl]benzonitrile
CID 126661083
6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70291894
1-[2-(4-fluoro-3-methylphenyl)phenyl]ethanone
CID 54912273
7-(4-chlorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159070669
(3E)-3-[[5-chloro-3-(3,4-difluorophenyl)-2-methylphenyl]methylidene]piperidin-2-one;ethane
CID 144567934
6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035836
4-fluoro-3-methylbenzonitrile
CID 2779180
4-fluoro-3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218907
(3E)-3-[[3-(4-chlorophenyl)-5-ethynyl-2-methylphenyl]methylidene]azepan-2-one
CID 126661797

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile (CID 163663125) is 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile is C/C(=C1/CCCNC1=O)c1cc(C#N)cc(-c2ccc(F)c(C)c2)c1C.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile?
The InChIKey is IWCAXSJRBQMNTJ-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-13-9-17(6-7-21(13)23)20-11-16(12-24)10-19(15(20)3)14(2)18-5-4-8-25-22(18)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,25,26)/b18-14+.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile?
3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile has a molecular weight of 348.42 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-4-methyl-5-[(1E)-1-(2-oxopiperidin-3-ylidene)ethyl]benzonitrile is sourced from PubChem (CID 163663125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).