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

C24H19ClN4O4 — CID 118624377

IUPAC3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C24H19ClN4O4/c1-30-19-10-15(11-20(31-2)21(19)32-3)24-28-23(29-33-24)14-6-4-13(5-7-14)22-26-17-9-8-16(25)12-18(17)27-22/h4-12H,1-3H3,(H,26,27)
InChIKeyMGANECVMXRWYSV-UHFFFAOYSA-N
MW462.89 g/mol
LogP5.63
Rot. Bonds6

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

3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 118624377) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID118624377
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Name3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc(OC)c1OC
InChIInChI=1S/C24H19ClN4O4/c1-30-19-10-15(11-20(31-2)21(19)32-3)24-28-23(29-33-24)14-6-4-13(5-7-14)22-26-17-9-8-16(25)12-18(17)27-22/h4-12H,1-3H3,(H,26,27)
InChIKeyMGANECVMXRWYSV-UHFFFAOYSA-N
XLogP5.63
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 118624377) is 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2nc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cc3)no2)cc(OC)c1OC.
What is the InChIKey of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is MGANECVMXRWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c1-30-19-10-15(11-20(31-2)21(19)32-3)24-28-23(29-33-24)14-6-4-13(5-7-14)22-26-17-9-8-16(25)12-18(17)27-22/h4-12H,1-3H3,(H,26,27).
What are the key properties of 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 462.89 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 118624377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).