2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile

C22H21FN2O2 — CID 59393105

IUPAC2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CCOc3ccc(F)cc3)cc2[nH]c1=O
InChIInChI=1S/C22H21FN2O2/c1-3-15-12-16-4-5-17(13-20(16)25-21(15)26)22(2,14-24)10-11-27-19-8-6-18(23)7-9-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyLVQMROXTPSCNGJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.48
Rot. Bonds6

About 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile

2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile (PubChem CID 59393105) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile
PubChem CID59393105
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CCOc3ccc(F)cc3)cc2[nH]c1=O
InChIInChI=1S/C22H21FN2O2/c1-3-15-12-16-4-5-17(13-20(16)25-21(15)26)22(2,14-24)10-11-27-19-8-6-18(23)7-9-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26)
InChIKeyLVQMROXTPSCNGJ-UHFFFAOYSA-N
XLogP4.48
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile?
The IUPAC name of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile (CID 59393105) is 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile?
The canonical SMILES for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile is CCc1cc2ccc(C(C)(C#N)CCOc3ccc(F)cc3)cc2[nH]c1=O.
What is the InChIKey of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile?
The InChIKey is LVQMROXTPSCNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-3-15-12-16-4-5-17(13-20(16)25-21(15)26)22(2,14-24)10-11-27-19-8-6-18(23)7-9-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,25,26).
What are the key properties of 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile?
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile has a molecular weight of 364.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile is sourced from PubChem (CID 59393105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).