2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile

C17H23NO2 — CID 82984266

IUPAC2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)c1cccc(OC)c1
InChIInChI=1S/C17H23NO2/c1-4-7-13(8-5-2)17(19)16(12-18)14-9-6-10-15(11-14)20-3/h6,9-11,13,16H,4-5,7-8H2,1-3H3
InChIKeyUDPOHJDJRHEYRE-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.09
Rot. Bonds8

About 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile

2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile (PubChem CID 82984266) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
PubChem CID82984266
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile
SMILESCCCC(CCC)C(=O)C(C#N)c1cccc(OC)c1
InChIInChI=1S/C17H23NO2/c1-4-7-13(8-5-2)17(19)16(12-18)14-9-6-10-15(11-14)20-3/h6,9-11,13,16H,4-5,7-8H2,1-3H3
InChIKeyUDPOHJDJRHEYRE-UHFFFAOYSA-N
XLogP4.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-4-methyl-3-oxopentanenitrile
CID 61262930
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
ethyl 3-cyano-3-(3-methoxyphenyl)-2-oxopropanoate
CID 66490672
2-(3-methoxyphenyl)-4,4-dimethyl-3-oxopentanenitrile
CID 61262926
2-(3-methoxyphenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 61264033
(2R)-4,4,4-trifluoro-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 86318932
5-cyano-2-ethyl-5-(3-methoxyphenyl)pentanoic acid
CID 70551832
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
2-(4-fluorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985348
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
3-(2,3-dimethylphenyl)-2-(3-methoxyphenyl)-3-oxopropanenitrile
CID 61264032
2-(3-methoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179057

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile?
The IUPAC name of 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile (CID 82984266) is 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile is CCCC(CCC)C(=O)C(C#N)c1cccc(OC)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile?
The InChIKey is UDPOHJDJRHEYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-7-13(8-5-2)17(19)16(12-18)14-9-6-10-15(11-14)20-3/h6,9-11,13,16H,4-5,7-8H2,1-3H3.
What are the key properties of 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile?
2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile has a molecular weight of 273.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-oxo-4-propylheptanenitrile is sourced from PubChem (CID 82984266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).