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

C20H16F3N3O3 — CID 118161886

IUPAC3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCn1cncc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H16F3N3O3/c1-2-26-12-24-10-15(26)11-27-19-17-9-14(5-8-18(17)29-25-19)13-3-6-16(7-4-13)28-20(21,22)23/h3-10,12H,2,11H2,1H3
InChIKeyJZSXBXALHAMDRP-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.19
Rot. Bonds6

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

3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161886) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161886
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCCn1cncc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H16F3N3O3/c1-2-26-12-24-10-15(26)11-27-19-17-9-14(5-8-18(17)29-25-19)13-3-6-16(7-4-13)28-20(21,22)23/h3-10,12H,2,11H2,1H3
InChIKeyJZSXBXALHAMDRP-UHFFFAOYSA-N
XLogP5.19
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161886) is 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CCn1cncc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is JZSXBXALHAMDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-2-26-12-24-10-15(26)11-27-19-17-9-14(5-8-18(17)29-25-19)13-3-6-16(7-4-13)28-20(21,22)23/h3-10,12H,2,11H2,1H3.
What are the key properties of 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 403.36 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).