4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile

C17H15NO2 — CID 62030456

IUPAC4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
SMILESCCC(Oc1ccc(C#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO2/c1-2-16(17(19)14-6-4-3-5-7-14)20-15-10-8-13(12-18)9-11-15/h3-11,16H,2H2,1H3
InChIKeyLYFDHHBWOSHGPG-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.60
Rot. Bonds5

About 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile

4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile (PubChem CID 62030456) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
PubChem CID62030456
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
SMILESCCC(Oc1ccc(C#N)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H15NO2/c1-2-16(17(19)14-6-4-3-5-7-14)20-15-10-8-13(12-18)9-11-15/h3-11,16H,2H2,1H3
InChIKeyLYFDHHBWOSHGPG-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethoxyphenoxy)-1-phenylbutan-1-one
CID 43799769
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389
2-(3,4-dimethylphenoxy)-1-phenylbutan-1-one
CID 43799872
N-(4-cyanophenyl)-2-(4-methylphenoxy)butanamide
CID 4949925
2-(4-cyanophenoxy)-3-hydroxypentanoic acid
CID 18408234
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
4-bromo-N-[4-(1-oxo-1-phenylbutan-2-yl)oxyphenyl]benzamide
CID 19645092
1-phenyl-2-(2-propan-2-yloxyethoxy)butan-1-one
CID 43799153
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
2-(4-cyanophenoxy)-N-[(2S)-1-hydroxybutan-2-yl]propanamide
CID 104981500

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile?
The IUPAC name of 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile (CID 62030456) is 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile.
What is the SMILES notation for 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile?
The canonical SMILES for 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile is CCC(Oc1ccc(C#N)cc1)C(=O)c1ccccc1.
What is the InChIKey of 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile?
The InChIKey is LYFDHHBWOSHGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-2-16(17(19)14-6-4-3-5-7-14)20-15-10-8-13(12-18)9-11-15/h3-11,16H,2H2,1H3.
What are the key properties of 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile?
4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile has a molecular weight of 265.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile is sourced from PubChem (CID 62030456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).