2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile

C17H15NO2 — CID 60623998

IUPAC2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
SMILESCC(Oc1ccc(CC#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO2/c1-13(17(19)15-5-3-2-4-6-15)20-16-9-7-14(8-10-16)11-12-18/h2-10,13H,11H2,1H3
InChIKeyPSEPTXPXUSGOOG-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile

2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile (PubChem CID 60623998) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
PubChem CID60623998
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
SMILESCC(Oc1ccc(CC#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO2/c1-13(17(19)15-5-3-2-4-6-15)20-16-9-7-14(8-10-16)11-12-18/h2-10,13H,11H2,1H3
InChIKeyPSEPTXPXUSGOOG-UHFFFAOYSA-N
XLogP3.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
CID 60624210
methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate
CID 103337710
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 8938076
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
2-(4-benzoylphenyl)acetonitrile
CID 12827846
2-benzoyl-3-oxo-4-phenoxypentanenitrile
CID 23626067
1-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 61398636
(2R)-1-(4-methoxyphenyl)-2-(4-phenylphenoxy)propan-1-one
CID 2571565
acetic acid;2-phenylacetonitrile
CID 67811992
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile (CID 60623998) is 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile is CC(Oc1ccc(CC#N)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile?
The InChIKey is PSEPTXPXUSGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13(17(19)15-5-3-2-4-6-15)20-16-9-7-14(8-10-16)11-12-18/h2-10,13H,11H2,1H3.
What are the key properties of 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile?
2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile has a molecular weight of 265.31 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile is sourced from PubChem (CID 60623998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).