2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile

C21H18N2O — CID 102400621

IUPAC2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O/c1-2-13-21(15-22,16-23)19(17-9-5-3-6-10-17)14-20(24)18-11-7-4-8-12-18/h2-12,19H,1,13-14H2
InChIKeyQZLRQLNNNZTVOP-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.65
Rot. Bonds7

About 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile

2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile (PubChem CID 102400621) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile.

Molecular Properties

Compound Name2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
PubChem CID102400621
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile
SMILESC=CCC(C#N)(C#N)C(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O/c1-2-13-21(15-22,16-23)19(17-9-5-3-6-10-17)14-20(24)18-11-7-4-8-12-18/h2-12,19H,1,13-14H2
InChIKeyQZLRQLNNNZTVOP-UHFFFAOYSA-N
XLogP4.65
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753
4-hydroxy-1,3,4,4-tetraphenylbutan-1-one
CID 91703942
(3S)-1,3-diphenylhex-5-en-1-one
CID 11288162
4,4-bis(methylselanyl)-1,3-diphenylpentan-1-one
CID 13053440
(Z,4S,5S)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229632
(Z,4R,5R)-4-methyl-7-oxo-5,7-diphenylhept-2-enenitrile
CID 101229631
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
(2R,3S)-2-(2,6-dichlorophenyl)-5-oxo-3,5-diphenylpentanenitrile
CID 980020
2-[dimethoxyphosphoryl(phenyl)methyl]-2-prop-2-enylpropanedinitrile
CID 71615369
2-[2-(benzhydrylideneamino)-2-(4-cyanophenyl)-1-phenylethyl]-2-prop-2-enylpropanedinitrile
CID 74965608
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile?
The IUPAC name of 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile (CID 102400621) is 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile.
What is the SMILES notation for 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile?
The canonical SMILES for 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile is C=CCC(C#N)(C#N)C(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile?
The InChIKey is QZLRQLNNNZTVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-2-13-21(15-22,16-23)19(17-9-5-3-6-10-17)14-20(24)18-11-7-4-8-12-18/h2-12,19H,1,13-14H2.
What are the key properties of 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile?
2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile has a molecular weight of 314.39 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,3-diphenylpropyl)-2-prop-2-enylpropanedinitrile is sourced from PubChem (CID 102400621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).