2-benzoyl-3-oxo-4-phenoxypentanenitrile

C18H15NO3 — CID 23626067

IUPAC2-benzoyl-3-oxo-4-phenoxypentanenitrile
SMILESCC(Oc1ccccc1)C(=O)C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C18H15NO3/c1-13(22-15-10-6-3-7-11-15)17(20)16(12-19)18(21)14-8-4-2-5-9-14/h2-11,13,16H,1H3
InChIKeyXACNRUSDQVDSKZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.05
Rot. Bonds6

About 2-benzoyl-3-oxo-4-phenoxypentanenitrile

2-benzoyl-3-oxo-4-phenoxypentanenitrile (PubChem CID 23626067) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-benzoyl-3-oxo-4-phenoxypentanenitrile.

Molecular Properties

Compound Name2-benzoyl-3-oxo-4-phenoxypentanenitrile
PubChem CID23626067
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name2-benzoyl-3-oxo-4-phenoxypentanenitrile
SMILESCC(Oc1ccccc1)C(=O)C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C18H15NO3/c1-13(22-15-10-6-3-7-11-15)17(20)16(12-19)18(21)14-8-4-2-5-9-14/h2-11,13,16H,1H3
InChIKeyXACNRUSDQVDSKZ-UHFFFAOYSA-N
XLogP3.05
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
CID 60623998
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936
ethane;2-methyl-3-oxo-3-phenylpropanenitrile
CID 90994188
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
(2R)-2-cyano-N-[(2R)-1-methoxypropan-2-yl]-3-oxo-3-phenylpropanamide
CID 98449804
N-methyl-2-phenoxypropanamide
CID 4626974
(2R,4S)-4-(2-bromophenoxy)-2-cyano-N-methyl-3-oxopentanamide
CID 98360417
N-[3-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 977194
potassium;hydride;2-phenoxypropanoic acid
CID 174805355

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-oxo-4-phenoxypentanenitrile?
The IUPAC name of 2-benzoyl-3-oxo-4-phenoxypentanenitrile (CID 23626067) is 2-benzoyl-3-oxo-4-phenoxypentanenitrile.
What is the SMILES notation for 2-benzoyl-3-oxo-4-phenoxypentanenitrile?
The canonical SMILES for 2-benzoyl-3-oxo-4-phenoxypentanenitrile is CC(Oc1ccccc1)C(=O)C(C#N)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-3-oxo-4-phenoxypentanenitrile?
The InChIKey is XACNRUSDQVDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-13(22-15-10-6-3-7-11-15)17(20)16(12-19)18(21)14-8-4-2-5-9-14/h2-11,13,16H,1H3.
What are the key properties of 2-benzoyl-3-oxo-4-phenoxypentanenitrile?
2-benzoyl-3-oxo-4-phenoxypentanenitrile has a molecular weight of 293.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-oxo-4-phenoxypentanenitrile is sourced from PubChem (CID 23626067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).