4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile

C25H20N2O — CID 66884651

IUPAC4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile
SMILESCc1ccc(Cn2c(-c3ccc(C#N)cc3)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H20N2O/c1-17-7-10-22(18(2)13-17)16-27-24(20-11-8-19(15-26)9-12-20)14-21-5-3-4-6-23(21)25(27)28/h3-14H,16H2,1-2H3
InChIKeyYVCLBKUPCYQMKB-UHFFFAOYSA-N
MW364.45 g/mol
LogP5.21
Rot. Bonds3

About 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile

4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile (PubChem CID 66884651) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile
PubChem CID66884651
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile
SMILESCc1ccc(Cn2c(-c3ccc(C#N)cc3)cc3ccccc3c2=O)c(C)c1
InChIInChI=1S/C25H20N2O/c1-17-7-10-22(18(2)13-17)16-27-24(20-11-8-19(15-26)9-12-20)14-21-5-3-4-6-23(21)25(27)28/h3-14H,16H2,1-2H3
InChIKeyYVCLBKUPCYQMKB-UHFFFAOYSA-N
XLogP5.21
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dimethylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 66882876
1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(N-methylanilino)phenyl]-2-oxopyridine-3-carbonitrile
CID 142264568
1-[(2,4-dimethylphenyl)methyl]-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67340602
1-[(2,4-dimethylphenyl)methyl]-6-[4-(hydroxymethyl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 142264542
1-[(2,4-dimethylphenyl)methyl]-2-oxo-6-[4-(4-phenylphenoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 67339496
6-(4-chlorophenyl)-1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 10287813
4-[chloro(difluoro)methyl]-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 10126935
6-methyl-2-[(4-methylphenyl)methyl]-3-phenylisoquinolin-1-one
CID 10449864
1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
CID 87361857
methyl 3-cyano-1-[(2,4-dimethylphenyl)methyl]-6-(3-methylphenyl)-2-oxopyridine-4-carboxylate
CID 67339890
1-[(2,4-dimethylphenyl)methyl]-6-[3-(2-formyl-1H-indol-5-yl)phenyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 89274752
1-[(2,4-dimethylphenyl)methyl]-4-methyl-6-[4-(4-methylsulfanylphenoxy)phenyl]-2-oxopyridine-3-carbonitrile;methane
CID 142264575

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile?
The IUPAC name of 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile (CID 66884651) is 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile?
The canonical SMILES for 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile is Cc1ccc(Cn2c(-c3ccc(C#N)cc3)cc3ccccc3c2=O)c(C)c1.
What is the InChIKey of 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile?
The InChIKey is YVCLBKUPCYQMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O/c1-17-7-10-22(18(2)13-17)16-27-24(20-11-8-19(15-26)9-12-20)14-21-5-3-4-6-23(21)25(27)28/h3-14H,16H2,1-2H3.
What are the key properties of 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile?
4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile has a molecular weight of 364.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile is sourced from PubChem (CID 66884651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).