4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile

C24H19N3O — CID 9370781

IUPAC4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCc1ccc(C)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H19N3O/c1-16-7-8-17(2)22(13-16)23-20-5-3-4-6-21(20)24(28)27(26-23)15-19-11-9-18(14-25)10-12-19/h3-13H,15H2,1-2H3
InChIKeyLNULYGVWHYNXEO-UHFFFAOYSA-N
MW365.44 g/mol
LogP4.60
Rot. Bonds3

About 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 9370781) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID9370781
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCc1ccc(C)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H19N3O/c1-16-7-8-17(2)22(13-16)23-20-5-3-4-6-21(20)24(28)27(26-23)15-19-11-9-18(14-25)10-12-19/h3-13H,15H2,1-2H3
InChIKeyLNULYGVWHYNXEO-UHFFFAOYSA-N
XLogP4.60
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylphenyl)-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phthalazin-1-one
CID 43038180
4-[[4-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653436
4-[[4-[5-chloro-2-fluoro-6-(2-methoxyethylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653544
4-(2,5-dimethylphenyl)-2-[[(4-ethoxyphenyl)methyl-methylamino]methyl]phthalazin-1-one
CID 43046449
ethyl 3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoate
CID 146653406
4-[[4-[6-[4-(dimethylamino)butylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653455
3-[[3-chloro-5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]amino]propanoic acid
CID 146653463
4-(2,5-dimethylphenyl)-2-(2-hydroxy-3-phenylmethoxypropyl)phthalazin-1-one
CID 42942508
4-[[4-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653476
4-[(1-oxophthalazin-2-yl)methyl]benzonitrile
CID 9368562
2-[(2R)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
CID 94386417
2-[(4-chlorophenyl)methyl]-4-(2-methylpyrimidin-5-yl)phthalazin-1-one
CID 146653419

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 9370781) is 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is Cc1ccc(C)c(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is LNULYGVWHYNXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O/c1-16-7-8-17(2)22(13-16)23-20-5-3-4-6-21(20)24(28)27(26-23)15-19-11-9-18(14-25)10-12-19/h3-13H,15H2,1-2H3.
What are the key properties of 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 365.44 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 9370781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).