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

C25H17F4NO3 — CID 153380346

IUPAC2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)c(F)c1
InChIInChI=1S/C25H17F4NO3/c1-2-33-17-8-9-18(21(26)12-17)14-3-5-15(6-4-14)23-13-20(24(31)32)19-11-16(25(27,28)29)7-10-22(19)30-23/h3-13H,2H2,1H3,(H,31,32)
InChIKeyPHCWDENSTHOMAC-UHFFFAOYSA-N
MW455.41 g/mol
LogP6.82
Rot. Bonds5

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

2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 153380346) has the molecular formula C25H17F4NO3 and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID153380346
Molecular FormulaC25H17F4NO3
Molecular Weight455.41 g/mol
Exact Mass455.11
IUPAC Name2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)c(F)c1
InChIInChI=1S/C25H17F4NO3/c1-2-33-17-8-9-18(21(26)12-17)14-3-5-15(6-4-14)23-13-20(24(31)32)19-11-16(25(27,28)29)7-10-22(19)30-23/h3-13H,2H2,1H3,(H,31,32)
InChIKeyPHCWDENSTHOMAC-UHFFFAOYSA-N
XLogP6.82
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 153380346) is 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)c(F)c1.
What is the InChIKey of 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is PHCWDENSTHOMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4NO3/c1-2-33-17-8-9-18(21(26)12-17)14-3-5-15(6-4-14)23-13-20(24(31)32)19-11-16(25(27,28)29)7-10-22(19)30-23/h3-13H,2H2,1H3,(H,31,32).
What are the key properties of 2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[4-(4-ethoxy-2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 455.41 g/mol, XLogP of 6.82, 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)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 153380346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).