4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile

C23H10ClF2N3O — CID 164916728

IUPAC4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(F)cc3[nH]c(-c4cc(C#N)ccc4Cl)cc(=O)c3c2F)c1
InChIInChI=1S/C23H10ClF2N3O/c24-16-5-4-13(11-28)7-15(16)18-9-20(30)22-19(29-18)8-17(25)21(23(22)26)14-3-1-2-12(6-14)10-27/h1-9H,(H,29,30)
InChIKeyWDXUIKRVQFCWGO-UHFFFAOYSA-N
MW417.80 g/mol
LogP5.54
Rot. Bonds2

About 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile

4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile (PubChem CID 164916728) has the molecular formula C23H10ClF2N3O and a molecular weight of 417.80 g/mol. Its IUPAC name is 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
PubChem CID164916728
Molecular FormulaC23H10ClF2N3O
Molecular Weight417.80 g/mol
Exact Mass417.05
IUPAC Name4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(F)cc3[nH]c(-c4cc(C#N)ccc4Cl)cc(=O)c3c2F)c1
InChIInChI=1S/C23H10ClF2N3O/c24-16-5-4-13(11-28)7-15(16)18-9-20(30)22-19(29-18)8-17(25)21(23(22)26)14-3-1-2-12(6-14)10-27/h1-9H,(H,29,30)
InChIKeyWDXUIKRVQFCWGO-UHFFFAOYSA-N
XLogP5.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.80
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile?
The IUPAC name of 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile (CID 164916728) is 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile?
The canonical SMILES for 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile is N#Cc1cccc(-c2c(F)cc3[nH]c(-c4cc(C#N)ccc4Cl)cc(=O)c3c2F)c1.
What is the InChIKey of 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile?
The InChIKey is WDXUIKRVQFCWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10ClF2N3O/c24-16-5-4-13(11-28)7-15(16)18-9-20(30)22-19(29-18)8-17(25)21(23(22)26)14-3-1-2-12(6-14)10-27/h1-9H,(H,29,30).
What are the key properties of 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile?
4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile has a molecular weight of 417.80 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[6-(3-cyanophenyl)-5,7-difluoro-4-oxo-1H-quinolin-2-yl]benzonitrile is sourced from PubChem (CID 164916728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).