3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid

C27H24N4O4 — CID 25235361

IUPAC3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
SMILESCOc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C27H24N4O4/c1-15-12-17(4-11-23(32)33)13-16(2)24(15)25-28-21-10-7-19(14-22(21)29-25)27-31-30-26(35-27)18-5-8-20(34-3)9-6-18/h5-10,12-14H,4,11H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyMINLAUDEZKJETF-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.59
Rot. Bonds7

About 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid

3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid (PubChem CID 25235361) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
PubChem CID25235361
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
SMILESCOc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C27H24N4O4/c1-15-12-17(4-11-23(32)33)13-16(2)24(15)25-28-21-10-7-19(14-22(21)29-25)27-31-30-26(35-27)18-5-8-20(34-3)9-6-18/h5-10,12-14H,4,11H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyMINLAUDEZKJETF-UHFFFAOYSA-N
XLogP5.59
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid (CID 25235361) is 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid is COc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1.
What is the InChIKey of 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The InChIKey is MINLAUDEZKJETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-15-12-17(4-11-23(32)33)13-16(2)24(15)25-28-21-10-7-19(14-22(21)29-25)27-31-30-26(35-27)18-5-8-20(34-3)9-6-18/h5-10,12-14H,4,11H2,1-3H3,(H,28,29)(H,32,33).
What are the key properties of 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid has a molecular weight of 468.51 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid is sourced from PubChem (CID 25235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).