3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid

C20H15F4NO4 — CID 19692204

IUPAC3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(OCC(F)(F)C(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C20H15F4NO4/c21-19(22)20(23,24)11-29-14-6-7-15-13(8-14)9-16(17(25-15)18(26)27)28-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,26,27)
InChIKeyOTJWFYTYRYVRQX-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.79
Rot. Bonds8

About 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid

3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid (PubChem CID 19692204) has the molecular formula C20H15F4NO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid
PubChem CID19692204
Molecular FormulaC20H15F4NO4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid
SMILESO=C(O)c1nc2ccc(OCC(F)(F)C(F)F)cc2cc1OCc1ccccc1
InChIInChI=1S/C20H15F4NO4/c21-19(22)20(23,24)11-29-14-6-7-15-13(8-14)9-16(17(25-15)18(26)27)28-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,26,27)
InChIKeyOTJWFYTYRYVRQX-UHFFFAOYSA-N
XLogP4.79
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid?
The IUPAC name of 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid (CID 19692204) is 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid is O=C(O)c1nc2ccc(OCC(F)(F)C(F)F)cc2cc1OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid?
The InChIKey is OTJWFYTYRYVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO4/c21-19(22)20(23,24)11-29-14-6-7-15-13(8-14)9-16(17(25-15)18(26)27)28-10-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,26,27).
What are the key properties of 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid?
3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid has a molecular weight of 409.34 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-6-(2,2,3,3-tetrafluoropropoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 19692204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).