3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile

C23H17NO2 — CID 13223976

IUPAC3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
SMILESN#Cc1cccc(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C23H17NO2/c24-16-17-8-7-13-20(14-17)21(23(26)19-11-5-2-6-12-19)15-22(25)18-9-3-1-4-10-18/h1-14,21H,15H2
InChIKeyVYAVGIZKPIHNOK-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.80
Rot. Bonds6

About 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile

3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile (PubChem CID 13223976) has the molecular formula C23H17NO2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
PubChem CID13223976
Molecular FormulaC23H17NO2
Molecular Weight339.39 g/mol
Exact Mass339.13
IUPAC Name3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
SMILESN#Cc1cccc(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)c1
InChIInChI=1S/C23H17NO2/c24-16-17-8-7-13-20(14-17)21(23(26)19-11-5-2-6-12-19)15-22(25)18-9-3-1-4-10-18/h1-14,21H,15H2
InChIKeyVYAVGIZKPIHNOK-UHFFFAOYSA-N
XLogP4.80
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4,4,4-trifluoro-1-oxo-1-phenylbutan-2-yl)benzonitrile
CID 102107128
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
3-(3-methylbutanoyl)benzonitrile
CID 58853951
2-(3-cyanophenyl)pentanoic acid
CID 83042428
1-naphthalen-2-yl-2,4-diphenylbutane-1,4-dione
CID 102389148
3-(3-aminopentanoyl)benzonitrile
CID 81463391
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
1,2,5,5-tetraphenylpentane-1,4-dione
CID 134096157
3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile?
The IUPAC name of 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile (CID 13223976) is 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile.
What is the SMILES notation for 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile?
The canonical SMILES for 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile is N#Cc1cccc(C(CC(=O)c2ccccc2)C(=O)c2ccccc2)c1.
What is the InChIKey of 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile?
The InChIKey is VYAVGIZKPIHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2/c24-16-17-8-7-13-20(14-17)21(23(26)19-11-5-2-6-12-19)15-22(25)18-9-3-1-4-10-18/h1-14,21H,15H2.
What are the key properties of 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile?
3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile has a molecular weight of 339.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile is sourced from PubChem (CID 13223976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).