4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile

C23H22N2O4 — CID 59393066

IUPAC4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CCOc3ccc4c(c3)OCO4)cc2[nH]c1=O
InChIInChI=1S/C23H22N2O4/c1-3-15-10-16-4-5-17(11-19(16)25-22(15)26)23(2,13-24)8-9-27-18-6-7-20-21(12-18)29-14-28-20/h4-7,10-12H,3,8-9,14H2,1-2H3,(H,25,26)
InChIKeyUCVGLIYNOOBNAM-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.07
Rot. Bonds6

About 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile

4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile (PubChem CID 59393066) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile
PubChem CID59393066
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)CCOc3ccc4c(c3)OCO4)cc2[nH]c1=O
InChIInChI=1S/C23H22N2O4/c1-3-15-10-16-4-5-17(11-19(16)25-22(15)26)23(2,13-24)8-9-27-18-6-7-20-21(12-18)29-14-28-20/h4-7,10-12H,3,8-9,14H2,1-2H3,(H,25,26)
InChIKeyUCVGLIYNOOBNAM-UHFFFAOYSA-N
XLogP4.07
TPSA84.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile with MolForge

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Related Compounds

2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-fluorophenoxy)-2-methylbutanenitrile
CID 59393105
(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-4-phenoxybutanenitrile
CID 59393292
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-(4-methoxypyrimidin-2-yl)oxy-2-methylbutanenitrile
CID 59393441
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
2-cyclopropyl-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-4-phenoxybutanenitrile
CID 59393498
3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469749
(2S)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(6-methyl-3,4-dihydro-2H-chromen-2-yl)propanenitrile
CID 25064423
3-(2,5-dimethylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393144
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(3,4,5-trimethoxyphenyl)propanenitrile
CID 59393338
3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59392991
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-3-[3-(methoxymethyl)phenyl]-2-methylpropanenitrile
CID 59393308
2-[2-cyano-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)propyl]-6-methoxypyrimidine-4-carbonitrile
CID 59393007

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile (CID 59393066) is 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile is CCc1cc2ccc(C(C)(C#N)CCOc3ccc4c(c3)OCO4)cc2[nH]c1=O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile?
The InChIKey is UCVGLIYNOOBNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-3-15-10-16-4-5-17(11-19(16)25-22(15)26)23(2,13-24)8-9-27-18-6-7-20-21(12-18)29-14-28-20/h4-7,10-12H,3,8-9,14H2,1-2H3,(H,25,26).
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile?
4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile has a molecular weight of 390.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile is sourced from PubChem (CID 59393066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).