3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile

C16H19NO3 — CID 103567984

IUPAC3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H19NO3/c1-19-14-7-12(10-17)8-15(9-14)20-11-16(18)13-5-3-2-4-6-13/h7-9,13H,2-6,11H2,1H3
InChIKeyQFCFHPGFWNFVTO-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.10
Rot. Bonds5

About 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile

3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile (PubChem CID 103567984) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
PubChem CID103567984
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H19NO3/c1-19-14-7-12(10-17)8-15(9-14)20-11-16(18)13-5-3-2-4-6-13/h7-9,13H,2-6,11H2,1H3
InChIKeyQFCFHPGFWNFVTO-UHFFFAOYSA-N
XLogP3.10
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-2-(3,5-dimethoxyphenoxy)ethanone
CID 115582293
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
CID 113241516
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
3-(3-cyano-5-methoxyphenoxy)propanoic acid
CID 103566186
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
3-[2-(2-chlorophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568002
2-(4-bromophenoxy)-1-cyclohexylethanone
CID 115582228
1-cyclohexyl-2-(3,4-dimethylphenoxy)ethanone
CID 115582250
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
2-(2-bromo-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104705269
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
3-methoxy-5-(2-methylidenebutoxy)benzonitrile
CID 103567099

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile?
The IUPAC name of 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile (CID 103567984) is 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile.
What is the SMILES notation for 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile?
The canonical SMILES for 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile is COc1cc(C#N)cc(OCC(=O)C2CCCCC2)c1.
What is the InChIKey of 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile?
The InChIKey is QFCFHPGFWNFVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-14-7-12(10-17)8-15(9-14)20-11-16(18)13-5-3-2-4-6-13/h7-9,13H,2-6,11H2,1H3.
What are the key properties of 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile?
3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile has a molecular weight of 273.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-2-oxoethoxy)-5-methoxybenzonitrile is sourced from PubChem (CID 103567984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).