3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C24H15F3N2O3 — CID 118161905

IUPAC3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19/h1-13H,14H2
InChIKeyRMGQFZBNUJBSRF-UHFFFAOYSA-N
MW436.39 g/mol
LogP6.52
Rot. Bonds5

About 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161905) has the molecular formula C24H15F3N2O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161905
Molecular FormulaC24H15F3N2O3
Molecular Weight436.39 g/mol
Exact Mass436.10
IUPAC Name3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1
InChIInChI=1S/C24H15F3N2O3/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19/h1-13H,14H2
InChIKeyRMGQFZBNUJBSRF-UHFFFAOYSA-N
XLogP6.52
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161905) is 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(OCc4cc5ccccc5cn4)c3c2)cc1.
What is the InChIKey of 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is RMGQFZBNUJBSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3/c25-24(26,27)31-20-8-5-15(6-9-20)17-7-10-22-21(12-17)23(29-32-22)30-14-19-11-16-3-1-2-4-18(16)13-28-19/h1-13H,14H2.
What are the key properties of 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 436.39 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-3-ylmethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).