2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

C25H16F5NO3 — CID 156547343

IUPAC2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)c(F)c1
InChIInChI=1S/C25H16F5NO3/c1-2-34-15-5-7-17(21(27)11-15)16-6-3-13(9-20(16)26)23-12-19(24(32)33)18-10-14(25(28,29)30)4-8-22(18)31-23/h3-12H,2H2,1H3,(H,32,33)
InChIKeyWYKCAAGVTNPIEU-UHFFFAOYSA-N
MW473.40 g/mol
LogP6.96
Rot. Bonds5

About 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547343) has the molecular formula C25H16F5NO3 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547343
Molecular FormulaC25H16F5NO3
Molecular Weight473.40 g/mol
Exact Mass473.11
IUPAC Name2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)c(F)c1
InChIInChI=1S/C25H16F5NO3/c1-2-34-15-5-7-17(21(27)11-15)16-6-3-13(9-20(16)26)23-12-19(24(32)33)18-10-14(25(28,29)30)4-8-22(18)31-23/h3-12H,2H2,1H3,(H,32,33)
InChIKeyWYKCAAGVTNPIEU-UHFFFAOYSA-N
XLogP6.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid 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 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547343) is 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)c(F)c1.
What is the InChIKey of 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is WYKCAAGVTNPIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5NO3/c1-2-34-15-5-7-17(21(27)11-15)16-6-3-13(9-20(16)26)23-12-19(24(32)33)18-10-14(25(28,29)30)4-8-22(18)31-23/h3-12H,2H2,1H3,(H,32,33).
What are the key properties of 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 473.40 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethoxy-2-fluorophenyl)-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).