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

C18H12F3N3O4 — CID 118161946

IUPAC3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1
InChIInChI=1S/C18H12F3N3O4/c1-10-22-23-16(26-10)9-25-17-14-8-12(4-7-15(14)28-24-17)11-2-5-13(6-3-11)27-18(19,20)21/h2-8H,9H2,1H3
InChIKeyLXRLQQOXDMRCPO-UHFFFAOYSA-N
MW391.31 g/mol
LogP4.66
Rot. Bonds5

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

3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161946) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161946
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Name3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1
InChIInChI=1S/C18H12F3N3O4/c1-10-22-23-16(26-10)9-25-17-14-8-12(4-7-15(14)28-24-17)11-2-5-13(6-3-11)27-18(19,20)21/h2-8H,9H2,1H3
InChIKeyLXRLQQOXDMRCPO-UHFFFAOYSA-N
XLogP4.66
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161946) is 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1nnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)o1.
What is the InChIKey of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is LXRLQQOXDMRCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c1-10-22-23-16(26-10)9-25-17-14-8-12(4-7-15(14)28-24-17)11-2-5-13(6-3-11)27-18(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 391.31 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).