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

C22H15ClN4O2 — CID 118624723

IUPAC3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1
InChIInChI=1S/C22H15ClN4O2/c1-28-17-9-6-15(7-10-17)22-26-21(27-29-22)14-4-2-13(3-5-14)20-24-18-11-8-16(23)12-19(18)25-20/h2-12H,1H3,(H,24,25)
InChIKeyMKCSXYDQILWQEF-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.61
Rot. Bonds4

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

3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 118624723) has the molecular formula C22H15ClN4O2 and a molecular weight of 402.84 g/mol. Its IUPAC name is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID118624723
Molecular FormulaC22H15ClN4O2
Molecular Weight402.84 g/mol
Exact Mass402.09
IUPAC Name3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1
InChIInChI=1S/C22H15ClN4O2/c1-28-17-9-6-15(7-10-17)22-26-21(27-29-22)14-4-2-13(3-5-14)20-24-18-11-8-16(23)12-19(18)25-20/h2-12H,1H3,(H,24,25)
InChIKeyMKCSXYDQILWQEF-UHFFFAOYSA-N
XLogP5.61
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole (CID 118624723) is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc1.
What is the InChIKey of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is MKCSXYDQILWQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2/c1-28-17-9-6-15(7-10-17)22-26-21(27-29-22)14-4-2-13(3-5-14)20-24-18-11-8-16(23)12-19(18)25-20/h2-12H,1H3,(H,24,25).
What are the key properties of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole?
3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 402.84 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118624723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).