3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C22H20F3N3O4 — CID 134255160

IUPAC3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCC(C)c1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4C)cc23)o1
InChIInChI=1S/C22H20F3N3O4/c1-4-12(2)20-27-26-19(30-20)11-29-21-17-10-14(5-8-18(17)32-28-21)16-7-6-15(9-13(16)3)31-22(23,24)25/h5-10,12H,4,11H2,1-3H3
InChIKeyBQNGZNLVYSPHHK-UHFFFAOYSA-N
MW447.41 g/mol
LogP6.18
Rot. Bonds7

About 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 134255160) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID134255160
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCC(C)c1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4C)cc23)o1
InChIInChI=1S/C22H20F3N3O4/c1-4-12(2)20-27-26-19(30-20)11-29-21-17-10-14(5-8-18(17)32-28-21)16-7-6-15(9-13(16)3)31-22(23,24)25/h5-10,12H,4,11H2,1-3H3
InChIKeyBQNGZNLVYSPHHK-UHFFFAOYSA-N
XLogP6.18
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 134255160) is 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CCC(C)c1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4C)cc23)o1.
What is the InChIKey of 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is BQNGZNLVYSPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-4-12(2)20-27-26-19(30-20)11-29-21-17-10-14(5-8-18(17)32-28-21)16-7-6-15(9-13(16)3)31-22(23,24)25/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 447.41 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butan-2-yl-1,3,4-oxadiazol-2-yl)methoxy]-5-[2-methyl-4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 134255160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).