2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C23H17F3N2O4 — CID 67249135

IUPAC2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2
InChIInChI=1S/C23H17F3N2O4/c1-29-16-7-9-20-18(11-16)22(12-30-21(27)28-22)17-10-14(4-8-19(17)31-20)13-2-5-15(6-3-13)32-23(24,25)26/h2-11H,12H2,1H3,(H2,27,28)
InChIKeyBTRULLDBMGKWLY-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.95
Rot. Bonds3

About 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 67249135) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID67249135
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2
InChIInChI=1S/C23H17F3N2O4/c1-29-16-7-9-20-18(11-16)22(12-30-21(27)28-22)17-10-14(4-8-19(17)31-20)13-2-5-15(6-3-13)32-23(24,25)26/h2-11H,12H2,1H3,(H2,27,28)
InChIKeyBTRULLDBMGKWLY-UHFFFAOYSA-N
XLogP4.95
TPSA75.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 67249135) is 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3ccc(OC(F)(F)F)cc3)ccc1O2.
What is the InChIKey of 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is BTRULLDBMGKWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-29-16-7-9-20-18(11-16)22(12-30-21(27)28-22)17-10-14(4-8-19(17)31-20)13-2-5-15(6-3-13)32-23(24,25)26/h2-11H,12H2,1H3,(H2,27,28).
What are the key properties of 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 442.39 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methoxy-7'-[4-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 67249135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).