3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile

C22H18N2O — CID 58267146

IUPAC3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
SMILESCc1cc(-c2ccc(CC(=O)Cc3cccc(C#N)c3)cc2)ccn1
InChIInChI=1S/C22H18N2O/c1-16-11-21(9-10-24-16)20-7-5-17(6-8-20)13-22(25)14-18-3-2-4-19(12-18)15-23/h2-12H,13-14H2,1H3
InChIKeyGGXAXFNEOUDSJG-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.28
Rot. Bonds5

About 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile

3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile (PubChem CID 58267146) has the molecular formula C22H18N2O and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
PubChem CID58267146
Molecular FormulaC22H18N2O
Molecular Weight326.40 g/mol
Exact Mass326.14
IUPAC Name3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
SMILESCc1cc(-c2ccc(CC(=O)Cc3cccc(C#N)c3)cc2)ccn1
InChIInChI=1S/C22H18N2O/c1-16-11-21(9-10-24-16)20-7-5-17(6-8-20)13-22(25)14-18-3-2-4-19(12-18)15-23/h2-12H,13-14H2,1H3
InChIKeyGGXAXFNEOUDSJG-UHFFFAOYSA-N
XLogP4.28
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile?
The IUPAC name of 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile (CID 58267146) is 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile?
The canonical SMILES for 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile is Cc1cc(-c2ccc(CC(=O)Cc3cccc(C#N)c3)cc2)ccn1.
What is the InChIKey of 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile?
The InChIKey is GGXAXFNEOUDSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O/c1-16-11-21(9-10-24-16)20-7-5-17(6-8-20)13-22(25)14-18-3-2-4-19(12-18)15-23/h2-12H,13-14H2,1H3.
What are the key properties of 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile?
3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile has a molecular weight of 326.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile is sourced from PubChem (CID 58267146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).