4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile

C29H26N2O2 — CID 102087279

IUPAC4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile
SMILESCCCCn1c(-c2ccc(OC)cc2)cc(-c2ccccc2)c(-c2ccc(C#N)cc2)c1=O
InChIInChI=1S/C29H26N2O2/c1-3-4-18-31-27(23-14-16-25(33-2)17-15-23)19-26(22-8-6-5-7-9-22)28(29(31)32)24-12-10-21(20-30)11-13-24/h5-17,19H,3-4,18H2,1-2H3
InChIKeyFOVUAICHWVZXKB-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.53
Rot. Bonds7

About 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile

4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile (PubChem CID 102087279) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile
PubChem CID102087279
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile
SMILESCCCCn1c(-c2ccc(OC)cc2)cc(-c2ccccc2)c(-c2ccc(C#N)cc2)c1=O
InChIInChI=1S/C29H26N2O2/c1-3-4-18-31-27(23-14-16-25(33-2)17-15-23)19-26(22-8-6-5-7-9-22)28(29(31)32)24-12-10-21(20-30)11-13-24/h5-17,19H,3-4,18H2,1-2H3
InChIKeyFOVUAICHWVZXKB-UHFFFAOYSA-N
XLogP6.53
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-6-(4-methoxyphenyl)-3,4-diphenylpyridin-2-one
CID 102087276
1-butyl-2-oxo-6-(4-propoxyphenyl)pyridine-3-carbonitrile
CID 82517769
2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
2-butyl-3,4-bis(4-methoxyphenyl)-9-methylpyrido[3,4-b]indol-1-one
CID 135059898
4-[2-(4-methoxyphenyl)-3,5-diphenylfuro[3,2-f][1]benzofuran-6-yl]benzonitrile
CID 10391863
4-methoxy(13C)benzonitrile
CID 175991125
4-[5-(4-methoxyphenyl)-6-oxo-1-(pyridin-2-ylmethyl)pyrimidin-2-yl]benzonitrile
CID 155932698
1-(2-aminoethyl)-6-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82146449
1-(3-cyanopropyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147729
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
1-(2-hydroxyethyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147126
6-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-2-oxopyridine-3-carbonitrile
CID 82099318

Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile (CID 102087279) is 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile is CCCCn1c(-c2ccc(OC)cc2)cc(-c2ccccc2)c(-c2ccc(C#N)cc2)c1=O.
What is the InChIKey of 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile?
The InChIKey is FOVUAICHWVZXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2/c1-3-4-18-31-27(23-14-16-25(33-2)17-15-23)19-26(22-8-6-5-7-9-22)28(29(31)32)24-12-10-21(20-30)11-13-24/h5-17,19H,3-4,18H2,1-2H3.
What are the key properties of 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile?
4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile has a molecular weight of 434.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-6-(4-methoxyphenyl)-2-oxo-4-phenyl-3-pyridinyl]benzonitrile is sourced from PubChem (CID 102087279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).