2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile

C19H16N2O2 — CID 5087729

IUPAC2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
SMILESCOc1ccccc1C(CC(=O)c1ccccc1)C(C#N)C#N
InChIInChI=1S/C19H16N2O2/c1-23-19-10-6-5-9-16(19)17(15(12-20)13-21)11-18(22)14-7-3-2-4-8-14/h2-10,15,17H,11H2,1H3
InChIKeySXKJEKWNGIPLEF-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.72
Rot. Bonds6

About 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile

2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile (PubChem CID 5087729) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
PubChem CID5087729
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
SMILESCOc1ccccc1C(CC(=O)c1ccccc1)C(C#N)C#N
InChIInChI=1S/C19H16N2O2/c1-23-19-10-6-5-9-16(19)17(15(12-20)13-21)11-18(22)14-7-3-2-4-8-14/h2-10,15,17H,11H2,1H3
InChIKeySXKJEKWNGIPLEF-UHFFFAOYSA-N
XLogP3.72
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-3-(4-bromophenyl)-1-[2-[(2-methylphenyl)methoxy]phenyl]-3-oxopropyl]propanedinitrile
CID 28925090
4-[2-cyano-2-(2-methoxyphenyl)ethyl]benzoic acid
CID 82139690
3-cyano-3-(2-methoxyphenyl)-N-methylpropanamide
CID 82127316
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
CID 1270321
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
3-(2-methoxyphenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 78115171
ethyl N-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102157365
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
2-[cyano(hydroxy)methyl]-6-methoxybenzoic acid
CID 86062059
4-fluoro-3-(2-methoxyphenyl)pentanoic acid
CID 115035494

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile?
The IUPAC name of 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile (CID 5087729) is 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile.
What is the SMILES notation for 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile?
The canonical SMILES for 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile is COc1ccccc1C(CC(=O)c1ccccc1)C(C#N)C#N.
What is the InChIKey of 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile?
The InChIKey is SXKJEKWNGIPLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-23-19-10-6-5-9-16(19)17(15(12-20)13-21)11-18(22)14-7-3-2-4-8-14/h2-10,15,17H,11H2,1H3.
What are the key properties of 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile?
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile has a molecular weight of 304.35 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile is sourced from PubChem (CID 5087729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).