(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile

C16H13NO2 — CID 682096

IUPAC(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(C(=O)[C@H](C#N)c2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c1-19-14-9-7-13(8-10-14)16(18)15(11-17)12-5-3-2-4-6-12/h2-10,15H,1H3/t15-/m1/s1
InChIKeyAEOQCFBLOHGDLR-OAHLLOKOSA-N
MW251.29 g/mol
LogP3.19
Rot. Bonds4

About (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile

(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile (PubChem CID 682096) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
PubChem CID682096
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
SMILESCOc1ccc(C(=O)[C@H](C#N)c2ccccc2)cc1
InChIInChI=1S/C16H13NO2/c1-19-14-9-7-13(8-10-14)16(18)15(11-17)12-5-3-2-4-6-12/h2-10,15H,1H3/t15-/m1/s1
InChIKeyAEOQCFBLOHGDLR-OAHLLOKOSA-N
XLogP3.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 60975493
3-(2-fluoro-4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 102883259
2-cyano-N-(4-methoxyphenyl)-N-methyl-2-phenylacetamide
CID 62879005
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 102368188
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 43334354
2-(4-fluorophenyl)-3-oxo-3-phenylpropanenitrile
CID 43334212
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile (CID 682096) is (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile is COc1ccc(C(=O)[C@H](C#N)c2ccccc2)cc1.
What is the InChIKey of (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is AEOQCFBLOHGDLR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-14-9-7-13(8-10-14)16(18)15(11-17)12-5-3-2-4-6-12/h2-10,15H,1H3/t15-/m1/s1.
What are the key properties of (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile?
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 251.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 682096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).