3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid

C24H16F3NO4 — CID 19692189

IUPAC3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2cc1OCc1ccccc1
InChIInChI=1S/C24H16F3NO4/c25-24(26,27)17-7-4-8-18(13-17)32-19-9-10-20-16(11-19)12-21(22(28-20)23(29)30)31-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,29,30)
InChIKeyCSSULASVGGUFAV-UHFFFAOYSA-N
MW439.39 g/mol
LogP6.32
Rot. Bonds6

About 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid

3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid (PubChem CID 19692189) has the molecular formula C24H16F3NO4 and a molecular weight of 439.39 g/mol. Its IUPAC name is 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid
PubChem CID19692189
Molecular FormulaC24H16F3NO4
Molecular Weight439.39 g/mol
Exact Mass439.10
IUPAC Name3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2cc1OCc1ccccc1
InChIInChI=1S/C24H16F3NO4/c25-24(26,27)17-7-4-8-18(13-17)32-19-9-10-20-16(11-19)12-21(22(28-20)23(29)30)31-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,29,30)
InChIKeyCSSULASVGGUFAV-UHFFFAOYSA-N
XLogP6.32
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.39
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid?
The IUPAC name of 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid (CID 19692189) is 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid.
What is the SMILES notation for 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid?
The canonical SMILES for 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid is O=C(O)c1nc2ccc(Oc3cccc(C(F)(F)F)c3)cc2cc1OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid?
The InChIKey is CSSULASVGGUFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4/c25-24(26,27)17-7-4-8-18(13-17)32-19-9-10-20-16(11-19)12-21(22(28-20)23(29)30)31-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,29,30).
What are the key properties of 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid?
3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid has a molecular weight of 439.39 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-6-[3-(trifluoromethyl)phenoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 19692189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).