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

C21H18N2O2 — CID 46868172

IUPAC2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
SMILESCOc1ccc(/C=C/[C@H](CC(=O)c2ccccc2)C(C#N)C#N)cc1
InChIInChI=1S/C21H18N2O2/c1-25-20-11-8-16(9-12-20)7-10-18(19(14-22)15-23)13-21(24)17-5-3-2-4-6-17/h2-12,18-19H,13H2,1H3/b10-7+/t18-/m1/s1
InChIKeyZLNARDTZENIYSS-RUJXFNLJSA-N
MW330.39 g/mol
LogP4.26
Rot. Bonds7

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

2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile (PubChem CID 46868172) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
PubChem CID46868172
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
SMILESCOc1ccc(/C=C/[C@H](CC(=O)c2ccccc2)C(C#N)C#N)cc1
InChIInChI=1S/C21H18N2O2/c1-25-20-11-8-16(9-12-20)7-10-18(19(14-22)15-23)13-21(24)17-5-3-2-4-6-17/h2-12,18-19H,13H2,1H3/b10-7+/t18-/m1/s1
InChIKeyZLNARDTZENIYSS-RUJXFNLJSA-N
XLogP4.26
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E,3S)-5-(4-methylphenyl)-5-oxo-1-phenylpent-1-en-3-yl]propanedinitrile
CID 46868173
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile
CID 101029015
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
(E)-4-hydroxy-6-(4-methoxyphenyl)hex-5-en-2-ynoic acid
CID 23051861
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 102357044

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile?
The IUPAC name of 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile (CID 46868172) is 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile.
What is the SMILES notation for 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile?
The canonical SMILES for 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile is COc1ccc(/C=C/[C@H](CC(=O)c2ccccc2)C(C#N)C#N)cc1.
What is the InChIKey of 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile?
The InChIKey is ZLNARDTZENIYSS-RUJXFNLJSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-25-20-11-8-16(9-12-20)7-10-18(19(14-22)15-23)13-21(24)17-5-3-2-4-6-17/h2-12,18-19H,13H2,1H3/b10-7+/t18-/m1/s1.
What are the key properties of 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile?
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile has a molecular weight of 330.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile is sourced from PubChem (CID 46868172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).