4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile

C17H13NO3 — CID 145181203

IUPAC4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile
SMILESCC(=O)c1ccc(C(C=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-12(20)14-4-6-15(7-5-14)17(11-19)21-16-8-2-13(10-18)3-9-16/h2-9,11,17H,1H3
InChIKeyCGPRJZAJSILIGZ-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.08
Rot. Bonds5

About 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile

4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile (PubChem CID 145181203) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile
PubChem CID145181203
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile
SMILESCC(=O)c1ccc(C(C=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-12(20)14-4-6-15(7-5-14)17(11-19)21-16-8-2-13(10-18)3-9-16/h2-9,11,17H,1H3
InChIKeyCGPRJZAJSILIGZ-UHFFFAOYSA-N
XLogP3.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylphenoxy)-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 134035078
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 18408215
(2R)-2-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 22890132
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
2-(4-acetylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 145181159
2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
CID 2806212
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
2-(4-cyanophenoxy)-3-hydroxypentanoic acid
CID 18408234

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile (CID 145181203) is 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile is CC(=O)c1ccc(C(C=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is CGPRJZAJSILIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-12(20)14-4-6-15(7-5-14)17(11-19)21-16-8-2-13(10-18)3-9-16/h2-9,11,17H,1H3.
What are the key properties of 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile?
4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-acetylphenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 145181203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).