4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile

C26H24N2O — CID 58267139

IUPAC4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile
SMILESCc1cc(-c2ccc(CC(=O)CC3(c4ccc(C#N)cc4)CCC3)cc2)ccn1
InChIInChI=1S/C26H24N2O/c1-19-15-23(11-14-28-19)22-7-3-20(4-8-22)16-25(29)17-26(12-2-13-26)24-9-5-21(18-27)6-10-24/h3-11,14-15H,2,12-13,16-17H2,1H3
InChIKeyWYXNPZPRMAEBOD-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.55
Rot. Bonds6

About 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile

4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile (PubChem CID 58267139) has the molecular formula C26H24N2O and a molecular weight of 380.49 g/mol. Its IUPAC name is 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile
PubChem CID58267139
Molecular FormulaC26H24N2O
Molecular Weight380.49 g/mol
Exact Mass380.19
IUPAC Name4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile
SMILESCc1cc(-c2ccc(CC(=O)CC3(c4ccc(C#N)cc4)CCC3)cc2)ccn1
InChIInChI=1S/C26H24N2O/c1-19-15-23(11-14-28-19)22-7-3-20(4-8-22)16-25(29)17-26(12-2-13-26)24-9-5-21(18-27)6-10-24/h3-11,14-15H,2,12-13,16-17H2,1H3
InChIKeyWYXNPZPRMAEBOD-UHFFFAOYSA-N
XLogP5.55
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile?
The IUPAC name of 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile (CID 58267139) is 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile?
The canonical SMILES for 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile is Cc1cc(-c2ccc(CC(=O)CC3(c4ccc(C#N)cc4)CCC3)cc2)ccn1.
What is the InChIKey of 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile?
The InChIKey is WYXNPZPRMAEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O/c1-19-15-23(11-14-28-19)22-7-3-20(4-8-22)16-25(29)17-26(12-2-13-26)24-9-5-21(18-27)6-10-24/h3-11,14-15H,2,12-13,16-17H2,1H3.
What are the key properties of 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile?
4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile has a molecular weight of 380.49 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]cyclobutyl]benzonitrile is sourced from PubChem (CID 58267139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).