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

C23H14F3N3O2 — CID 118161851

IUPAC3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(-n4cnc(-c5ccccc5)c4)c3c2)cc1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)30-18-9-6-15(7-10-18)17-8-11-21-19(12-17)22(28-31-21)29-13-20(27-14-29)16-4-2-1-3-5-16/h1-14H
InChIKeyVMSJXVAIVQXMOP-UHFFFAOYSA-N
MW421.38 g/mol
LogP6.25
Rot. Bonds4

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

3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161851) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161851
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3onc(-n4cnc(-c5ccccc5)c4)c3c2)cc1
InChIInChI=1S/C23H14F3N3O2/c24-23(25,26)30-18-9-6-15(7-10-18)17-8-11-21-19(12-17)22(28-31-21)29-13-20(27-14-29)16-4-2-1-3-5-16/h1-14H
InChIKeyVMSJXVAIVQXMOP-UHFFFAOYSA-N
XLogP6.25
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161851) is 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is FC(F)(F)Oc1ccc(-c2ccc3onc(-n4cnc(-c5ccccc5)c4)c3c2)cc1.
What is the InChIKey of 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is VMSJXVAIVQXMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c24-23(25,26)30-18-9-6-15(7-10-18)17-8-11-21-19(12-17)22(28-31-21)29-13-20(27-14-29)16-4-2-1-3-5-16/h1-14H.
What are the key properties of 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 421.38 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylimidazol-1-yl)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).