3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid

C23H16F3NO2 — CID 57216066

IUPAC3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid
SMILESCC1(F)C(c2ccc(-c3ccccc3F)cc2)=Nc2ccc(F)cc2C1C(=O)O
InChIInChI=1S/C23H16F3NO2/c1-23(26)20(22(28)29)17-12-15(24)10-11-19(17)27-21(23)14-8-6-13(7-9-14)16-4-2-3-5-18(16)25/h2-12,20H,1H3,(H,28,29)
InChIKeyFMOMEVWJPHLLJM-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.66
Rot. Bonds3

About 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid

3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid (PubChem CID 57216066) has the molecular formula C23H16F3NO2 and a molecular weight of 395.38 g/mol. Its IUPAC name is 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid
PubChem CID57216066
Molecular FormulaC23H16F3NO2
Molecular Weight395.38 g/mol
Exact Mass395.11
IUPAC Name3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid
SMILESCC1(F)C(c2ccc(-c3ccccc3F)cc2)=Nc2ccc(F)cc2C1C(=O)O
InChIInChI=1S/C23H16F3NO2/c1-23(26)20(22(28)29)17-12-15(24)10-11-19(17)27-21(23)14-8-6-13(7-9-14)16-4-2-3-5-18(16)25/h2-12,20H,1H3,(H,28,29)
InChIKeyFMOMEVWJPHLLJM-UHFFFAOYSA-N
XLogP5.66
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid?
The IUPAC name of 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid (CID 57216066) is 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid.
What is the SMILES notation for 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid?
The canonical SMILES for 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid is CC1(F)C(c2ccc(-c3ccccc3F)cc2)=Nc2ccc(F)cc2C1C(=O)O.
What is the InChIKey of 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid?
The InChIKey is FMOMEVWJPHLLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO2/c1-23(26)20(22(28)29)17-12-15(24)10-11-19(17)27-21(23)14-8-6-13(7-9-14)16-4-2-3-5-18(16)25/h2-12,20H,1H3,(H,28,29).
What are the key properties of 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid?
3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-4H-quinoline-4-carboxylic acid is sourced from PubChem (CID 57216066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).