3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile

C18H17NO2 — CID 4819726

IUPAC3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
SMILESCc1cc(C)c(C(=O)COc2cccc(C#N)c2)cc1C
InChIInChI=1S/C18H17NO2/c1-12-7-14(3)17(8-13(12)2)18(20)11-21-16-6-4-5-15(9-16)10-19/h4-9H,11H2,1-3H3
InChIKeyWRTGBSZCEJUVPM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.75
Rot. Bonds4

About 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile

3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile (PubChem CID 4819726) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
PubChem CID4819726
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
SMILESCc1cc(C)c(C(=O)COc2cccc(C#N)c2)cc1C
InChIInChI=1S/C18H17NO2/c1-12-7-14(3)17(8-13(12)2)18(20)11-21-16-6-4-5-15(9-16)10-19/h4-9H,11H2,1-3H3
InChIKeyWRTGBSZCEJUVPM-UHFFFAOYSA-N
XLogP3.75
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzaldehyde
CID 60624328
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 4819822
3-(2-oxopentoxy)benzonitrile
CID 62044494
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033
3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]benzonitrile
CID 9112805
4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7818595
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
CID 4819139
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 7964565
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760397

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile (CID 4819726) is 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile is Cc1cc(C)c(C(=O)COc2cccc(C#N)c2)cc1C.
What is the InChIKey of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile?
The InChIKey is WRTGBSZCEJUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-7-14(3)17(8-13(12)2)18(20)11-21-16-6-4-5-15(9-16)10-19/h4-9H,11H2,1-3H3.
What are the key properties of 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile?
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile is sourced from PubChem (CID 4819726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).