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

C24H20N4O2 — CID 118631899

IUPAC3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCOc1c(C)cc(-c2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)no2)cc1C
InChIInChI=1S/C24H20N4O2/c1-14-12-18(13-15(2)21(14)29-3)24-27-23(28-30-24)17-10-8-16(9-11-17)22-25-19-6-4-5-7-20(19)26-22/h4-13H,1-3H3,(H,25,26)
InChIKeyQPFRFJMYUJEOEX-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.57
Rot. Bonds4

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

3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole (PubChem CID 118631899) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole
PubChem CID118631899
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole
SMILESCOc1c(C)cc(-c2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)no2)cc1C
InChIInChI=1S/C24H20N4O2/c1-14-12-18(13-15(2)21(14)29-3)24-27-23(28-30-24)17-10-8-16(9-11-17)22-25-19-6-4-5-7-20(19)26-22/h4-13H,1-3H3,(H,25,26)
InChIKeyQPFRFJMYUJEOEX-UHFFFAOYSA-N
XLogP5.57
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole (CID 118631899) is 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole is COc1c(C)cc(-c2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)no2)cc1C.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
The InChIKey is QPFRFJMYUJEOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-14-12-18(13-15(2)21(14)29-3)24-27-23(28-30-24)17-10-8-16(9-11-17)22-25-19-6-4-5-7-20(19)26-22/h4-13H,1-3H3,(H,25,26).
What are the key properties of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole?
3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole has a molecular weight of 396.45 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118631899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).