2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile

C21H18N2O — CID 46868173

IUPAC2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
SMILESCc1ccc(C(=O)C[C@@H](/C=C/c2ccccc2)C(C#N)C#N)cc1
InChIInChI=1S/C21H18N2O/c1-16-7-10-18(11-8-16)21(24)13-19(20(14-22)15-23)12-9-17-5-3-2-4-6-17/h2-12,19-20H,13H2,1H3/b12-9+/t19-/m1/s1
InChIKeyYKNWXZSOIQICAK-VSRDTVRMSA-N
MW314.39 g/mol
LogP4.56
Rot. Bonds6

About 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile

2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile (PubChem CID 46868173) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
PubChem CID46868173
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
SMILESCc1ccc(C(=O)C[C@@H](/C=C/c2ccccc2)C(C#N)C#N)cc1
InChIInChI=1S/C21H18N2O/c1-16-7-10-18(11-8-16)21(24)13-19(20(14-22)15-23)12-9-17-5-3-2-4-6-17/h2-12,19-20H,13H2,1H3/b12-9+/t19-/m1/s1
InChIKeyYKNWXZSOIQICAK-VSRDTVRMSA-N
XLogP4.56
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
(E,3S)-3-(hydroxymethyl)-5-(4-methylphenyl)-1-phenylpent-4-en-1-one
CID 101476658
[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
CID 102291207
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242
4-(4-methylphenyl)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 576733
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
(E)-1,5-diphenyl-3-(trifluoromethyl)pent-4-en-1-one
CID 102234820
2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile
CID 102516958
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
(E,3S)-3-methyl-1-naphthalen-2-yl-5-phenylpent-4-en-1-one
CID 138969285
2-(4-methylphenyl)-N-(4-oxo-4-phenylbutan-2-yl)ethenesulfonamide
CID 71846487
acetonitrile;4-methylbenzoic acid
CID 174694292

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile?
The IUPAC name of 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile (CID 46868173) is 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile.
What is the SMILES notation for 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile?
The canonical SMILES for 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile is Cc1ccc(C(=O)C[C@@H](/C=C/c2ccccc2)C(C#N)C#N)cc1.
What is the InChIKey of 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile?
The InChIKey is YKNWXZSOIQICAK-VSRDTVRMSA-N. The full InChI is InChI=1S/C21H18N2O/c1-16-7-10-18(11-8-16)21(24)13-19(20(14-22)15-23)12-9-17-5-3-2-4-6-17/h2-12,19-20H,13H2,1H3/b12-9+/t19-/m1/s1.
What are the key properties of 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile?
2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile has a molecular weight of 314.39 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile is sourced from PubChem (CID 46868173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).