2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid

C25H20F4N2O6 — CID 71492503

IUPAC2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19FN2O4.C2HF3O2/c1-27-14-7-9-19-17(11-14)23(12-29-22(25)26-23)16-10-13(6-8-18(16)30-19)15-4-3-5-20(28-2)21(15)24;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H2,25,26);(H,6,7)
InChIKeyPEDALFYNTKQNKE-UHFFFAOYSA-N
MW520.44 g/mol
LogP4.84
Rot. Bonds3

About 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid

2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 71492503) has the molecular formula C25H20F4N2O6 and a molecular weight of 520.44 g/mol. Its IUPAC name is 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
PubChem CID71492503
Molecular FormulaC25H20F4N2O6
Molecular Weight520.44 g/mol
Exact Mass520.13
IUPAC Name2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19FN2O4.C2HF3O2/c1-27-14-7-9-19-17(11-14)23(12-29-22(25)26-23)16-10-13(6-8-18(16)30-19)15-4-3-5-20(28-2)21(15)24;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H2,25,26);(H,6,7)
InChIKeyPEDALFYNTKQNKE-UHFFFAOYSA-N
XLogP4.84
TPSA112.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid (CID 71492503) is 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cccc(OC)c3F)ccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PEDALFYNTKQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4.C2HF3O2/c1-27-14-7-9-19-17(11-14)23(12-29-22(25)26-23)16-10-13(6-8-18(16)30-19)15-4-3-5-20(28-2)21(15)24;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H2,25,26);(H,6,7).
What are the key properties of 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid?
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 520.44 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71492503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).