3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile

C17H15NO3 — CID 103760397

IUPAC3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCOc1cccc(C(=O)COc2cc(C#N)ccc2C)c1
InChIInChI=1S/C17H15NO3/c1-12-6-7-13(10-18)8-17(12)21-11-16(19)14-4-3-5-15(9-14)20-2/h3-9H,11H2,1-2H3
InChIKeyUGWICTFGWREVAL-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile

3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile (PubChem CID 103760397) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
PubChem CID103760397
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile
SMILESCOc1cccc(C(=O)COc2cc(C#N)ccc2C)c1
InChIInChI=1S/C17H15NO3/c1-12-6-7-13(10-18)8-17(12)21-11-16(19)14-4-3-5-15(9-14)20-2/h3-9H,11H2,1-2H3
InChIKeyUGWICTFGWREVAL-UHFFFAOYSA-N
XLogP3.14
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760387
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-methyl-3-[2-(4-methylsulfanylphenyl)-2-oxoethoxy]benzonitrile
CID 107659317
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
3-(3-acetylphenoxy)-4-methylbenzonitrile
CID 107658586
2-(2-aminophenoxy)-1-(3-methoxyphenyl)ethanone
CID 39109652
2-(2-bromophenoxy)-1-(3-methoxyphenyl)ethanone
CID 60623809
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
3-ethoxy-4-[2-(3-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 8676993
3-ethoxy-4-phenacyloxybenzonitrile
CID 7993363
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile (CID 103760397) is 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile is COc1cccc(C(=O)COc2cc(C#N)ccc2C)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile?
The InChIKey is UGWICTFGWREVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-6-7-13(10-18)8-17(12)21-11-16(19)14-4-3-5-15(9-14)20-2/h3-9H,11H2,1-2H3.
What are the key properties of 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile?
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylbenzonitrile is sourced from PubChem (CID 103760397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).