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

(Z)-2-(3,5-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 134136619
2-Cyano-3-(3,5-dimethoxyphenyl)-2-[(3,5-dimethoxyphenyl)methyl]propanoic acid ethyl ester
CID 24747148
4-[(E)-3-(3,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 70695773
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 134137612
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-enenitrile
CID 134139010
(Z)-2-(3,5-dimethoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 134141993
(Z)-2-(3,5-dimethoxyphenyl)-3-(2-propoxyphenyl)prop-2-enenitrile
CID 134154221
(Z)-3-(4-butoxyphenyl)-2-(3,5-dimethoxyphenyl)prop-2-enenitrile
CID 134155688
(Z)-2-(3,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)prop-2-enenitrile
CID 134158015
3-Oxo-4-phenoxy-2-phenylbutanenitrile
CID 2951924
(Z)-3-[3,5-di(propan-2-yloxy)phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile
CID 72164103
(Z)-2-(3,5-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 134146621

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).