3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid

C27H24N4O3 — CID 58209294

IUPAC3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid
SMILESCc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C27H24N4O3/c1-15-4-7-19(8-5-15)26-30-31-27(34-26)20-9-10-21-22(14-20)29-25(28-21)24-16(2)12-18(13-17(24)3)6-11-23(32)33/h4-5,7-10,12-14H,6,11H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyLUUIFIWFBNKUAT-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.89
Rot. Bonds6

About 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid

3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid (PubChem CID 58209294) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid
PubChem CID58209294
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid
SMILESCc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C27H24N4O3/c1-15-4-7-19(8-5-15)26-30-31-27(34-26)20-9-10-21-22(14-20)29-25(28-21)24-16(2)12-18(13-17(24)3)6-11-23(32)33/h4-5,7-10,12-14H,6,11H2,1-3H3,(H,28,29)(H,32,33)
InChIKeyLUUIFIWFBNKUAT-UHFFFAOYSA-N
XLogP5.89
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid (CID 58209294) is 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid is Cc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1.
What is the InChIKey of 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid?
The InChIKey is LUUIFIWFBNKUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-15-4-7-19(8-5-15)26-30-31-27(34-26)20-9-10-21-22(14-20)29-25(28-21)24-16(2)12-18(13-17(24)3)6-11-23(32)33/h4-5,7-10,12-14H,6,11H2,1-3H3,(H,28,29)(H,32,33).
What are the key properties of 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid?
3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[6-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 58209294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).