3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole

C24H19FN4O2 — CID 118631907

IUPAC3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCOc1c(C)cc(-c2nc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)no2)cc1C
InChIInChI=1S/C24H19FN4O2/c1-13-10-17(11-14(2)21(13)30-3)24-28-23(29-31-24)16-6-4-15(5-7-16)22-26-19-9-8-18(25)12-20(19)27-22/h4-12H,1-3H3,(H,26,27)
InChIKeyFIRCKPSLAHRPAS-UHFFFAOYSA-N
MW414.44 g/mol
LogP5.71
Rot. Bonds4

About 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole

3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole (PubChem CID 118631907) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole
PubChem CID118631907
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCOc1c(C)cc(-c2nc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)no2)cc1C
InChIInChI=1S/C24H19FN4O2/c1-13-10-17(11-14(2)21(13)30-3)24-28-23(29-31-24)16-6-4-15(5-7-16)22-26-19-9-8-18(25)12-20(19)27-22/h4-12H,1-3H3,(H,26,27)
InChIKeyFIRCKPSLAHRPAS-UHFFFAOYSA-N
XLogP5.71
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole (CID 118631907) is 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole is COc1c(C)cc(-c2nc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)no2)cc1C.
What is the InChIKey of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
The InChIKey is FIRCKPSLAHRPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-13-10-17(11-14(2)21(13)30-3)24-28-23(29-31-24)16-6-4-15(5-7-16)22-26-19-9-8-18(25)12-20(19)27-22/h4-12H,1-3H3,(H,26,27).
What are the key properties of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole has a molecular weight of 414.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118631907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).