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

C21H18F3N3O3 — CID 118161843

IUPAC3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)n1ccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H18F3N3O3/c1-13(2)27-10-9-25-19(27)12-28-20-17-11-15(5-8-18(17)30-26-20)14-3-6-16(7-4-14)29-21(22,23)24/h3-11,13H,12H2,1-2H3
InChIKeyVUEROXSMMLSSDN-UHFFFAOYSA-N
MW417.39 g/mol
LogP5.75
Rot. Bonds6

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

3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161843) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161843
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(C)n1ccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H18F3N3O3/c1-13(2)27-10-9-25-19(27)12-28-20-17-11-15(5-8-18(17)30-26-20)14-3-6-16(7-4-14)29-21(22,23)24/h3-11,13H,12H2,1-2H3
InChIKeyVUEROXSMMLSSDN-UHFFFAOYSA-N
XLogP5.75
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161843) is 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(C)n1ccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is VUEROXSMMLSSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-13(2)27-10-9-25-19(27)12-28-20-17-11-15(5-8-18(17)30-26-20)14-3-6-16(7-4-14)29-21(22,23)24/h3-11,13H,12H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 417.39 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).