4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile

C18H23NO2 — CID 43334715

IUPAC4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)CC2CCCCC2)cc1
InChIInChI=1S/C18H23NO2/c1-2-21-16-10-8-15(9-11-16)17(13-19)18(20)12-14-6-4-3-5-7-14/h8-11,14,17H,2-7,12H2,1H3
InChIKeyODWMIRSMIANAON-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.23
Rot. Bonds6

About 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile

4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile (PubChem CID 43334715) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
PubChem CID43334715
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
SMILESCCOc1ccc(C(C#N)C(=O)CC2CCCCC2)cc1
InChIInChI=1S/C18H23NO2/c1-2-21-16-10-8-15(9-11-16)17(13-19)18(20)12-14-6-4-3-5-7-14/h8-11,14,17H,2-7,12H2,1H3
InChIKeyODWMIRSMIANAON-UHFFFAOYSA-N
XLogP4.23
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cycloheptyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 114457994
4-cyclobutyl-2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 103163886
2-cyano-2-(4-ethoxyphenyl)acetic acid
CID 63272630
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179045
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
2-(4-ethoxyphenyl)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 63833452
2-cyclopentyl-1-(4-ethoxyphenyl)ethanol
CID 61101248
1-(1-bromo-2-cyclohexylethyl)-4-ethoxybenzene
CID 63437137
2-(4-bromophenyl)-3-(4-ethoxyphenyl)-3-oxopropanenitrile
CID 43334112
4-cyclobutyl-2-(2,6-dichlorophenyl)-3-oxobutanenitrile
CID 103163872
2-(4-chlorophenyl)-5-cyclopentyl-3-oxopentanenitrile
CID 43156875
2-(cyclohexylamino)-2-(4-ethoxyphenyl)acetamide
CID 60998636

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile (CID 43334715) is 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile is CCOc1ccc(C(C#N)C(=O)CC2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile?
The InChIKey is ODWMIRSMIANAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-21-16-10-8-15(9-11-16)17(13-19)18(20)12-14-6-4-3-5-7-14/h8-11,14,17H,2-7,12H2,1H3.
What are the key properties of 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile?
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile has a molecular weight of 285.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 43334715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).