3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

C21H18F2N2O — CID 59392991

IUPAC3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3ccc(F)c(F)c3)cc2[nH]c1=O
InChIInChI=1S/C21H18F2N2O/c1-3-14-9-15-5-6-16(10-19(15)25-20(14)26)21(2,12-24)11-13-4-7-17(22)18(23)8-13/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyODYGOPWRLRLPKS-UHFFFAOYSA-N
MW352.38 g/mol
LogP4.39
Rot. Bonds4

About 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile

3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (PubChem CID 59392991) has the molecular formula C21H18F2N2O and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
PubChem CID59392991
Molecular FormulaC21H18F2N2O
Molecular Weight352.38 g/mol
Exact Mass352.14
IUPAC Name3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3ccc(F)c(F)c3)cc2[nH]c1=O
InChIInChI=1S/C21H18F2N2O/c1-3-14-9-15-5-6-16(10-19(15)25-20(14)26)21(2,12-24)11-13-4-7-17(22)18(23)8-13/h4-10H,3,11H2,1-2H3,(H,25,26)
InChIKeyODYGOPWRLRLPKS-UHFFFAOYSA-N
XLogP4.39
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile (CID 59392991) is 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3ccc(F)c(F)c3)cc2[nH]c1=O.
What is the InChIKey of 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is ODYGOPWRLRLPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O/c1-3-14-9-15-5-6-16(10-19(15)25-20(14)26)21(2,12-24)11-13-4-7-17(22)18(23)8-13/h4-10H,3,11H2,1-2H3,(H,25,26).
What are the key properties of 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile?
3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 352.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 59392991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).