3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

C23H17ClN4O3 — CID 118624472

IUPAC3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1OC
InChIInChI=1S/C23H17ClN4O3/c1-29-19-10-7-15(11-20(19)30-2)23-27-22(28-31-23)14-5-3-13(4-6-14)21-25-17-9-8-16(24)12-18(17)26-21/h3-12H,1-2H3,(H,25,26)
InChIKeyADHWGJPOAWLCQO-UHFFFAOYSA-N
MW432.87 g/mol
LogP5.62
Rot. Bonds5

About 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole

3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 118624472) has the molecular formula C23H17ClN4O3 and a molecular weight of 432.87 g/mol. Its IUPAC name is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID118624472
Molecular FormulaC23H17ClN4O3
Molecular Weight432.87 g/mol
Exact Mass432.10
IUPAC Name3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1OC
InChIInChI=1S/C23H17ClN4O3/c1-29-19-10-7-15(11-20(19)30-2)23-27-22(28-31-23)14-5-3-13(4-6-14)21-25-17-9-8-16(24)12-18(17)26-21/h3-12H,1-2H3,(H,25,26)
InChIKeyADHWGJPOAWLCQO-UHFFFAOYSA-N
XLogP5.62
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole (CID 118624472) is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1OC.
What is the InChIKey of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is ADHWGJPOAWLCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3/c1-29-19-10-7-15(11-20(19)30-2)23-27-22(28-31-23)14-5-3-13(4-6-14)21-25-17-9-8-16(24)12-18(17)26-21/h3-12H,1-2H3,(H,25,26).
What are the key properties of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole?
3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 432.87 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118624472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).