(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile

C22H22N2O2 — CID 59393292

IUPAC(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile
SMILESCCc1cc2ccc([C@@](C)(C#N)CCOc3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C22H22N2O2/c1-3-16-13-17-9-10-18(14-20(17)24-21(16)25)22(2,15-23)11-12-26-19-7-5-4-6-8-19/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,25)/t22-/m1/s1
InChIKeyKJCSLMJRZLVCNY-JOCHJYFZSA-N
MW346.43 g/mol
LogP4.34
Rot. Bonds6

About (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile

(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile (PubChem CID 59393292) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile
PubChem CID59393292
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile
SMILESCCc1cc2ccc([C@@](C)(C#N)CCOc3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C22H22N2O2/c1-3-16-13-17-9-10-18(14-20(17)24-21(16)25)22(2,15-23)11-12-26-19-7-5-4-6-8-19/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,25)/t22-/m1/s1
InChIKeyKJCSLMJRZLVCNY-JOCHJYFZSA-N
XLogP4.34
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile?
The IUPAC name of (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile (CID 59393292) is (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile.
What is the SMILES notation for (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile?
The canonical SMILES for (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile is CCc1cc2ccc([C@@](C)(C#N)CCOc3ccccc3)cc2[nH]c1=O.
What is the InChIKey of (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile?
The InChIKey is KJCSLMJRZLVCNY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-3-16-13-17-9-10-18(14-20(17)24-21(16)25)22(2,15-23)11-12-26-19-7-5-4-6-8-19/h4-10,13-14H,3,11-12H2,1-2H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile?
(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile has a molecular weight of 346.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile is sourced from PubChem (CID 59393292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).