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

C23H17FN4O2 — CID 118631902

IUPAC3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)no2)cc1C
InChIInChI=1S/C23H17FN4O2/c1-13-11-16(7-10-20(13)29-2)23-27-22(28-30-23)15-5-3-14(4-6-15)21-25-18-9-8-17(24)12-19(18)26-21/h3-12H,1-2H3,(H,25,26)
InChIKeyDLLLCNIPXAPOSA-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.40
Rot. Bonds4

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

3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 118631902) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole
PubChem CID118631902
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(-c4nc5ccc(F)cc5[nH]4)cc3)no2)cc1C
InChIInChI=1S/C23H17FN4O2/c1-13-11-16(7-10-20(13)29-2)23-27-22(28-30-23)15-5-3-14(4-6-15)21-25-18-9-8-17(24)12-19(18)26-21/h3-12H,1-2H3,(H,25,26)
InChIKeyDLLLCNIPXAPOSA-UHFFFAOYSA-N
XLogP5.40
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.40
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-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole (CID 118631902) is 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole is COc1ccc(-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-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is DLLLCNIPXAPOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-13-11-16(7-10-20(13)29-2)23-27-22(28-30-23)15-5-3-14(4-6-15)21-25-18-9-8-17(24)12-19(18)26-21/h3-12H,1-2H3,(H,25,26).
What are the key properties of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole?
3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 400.41 g/mol, XLogP of 5.40, 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-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118631902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).