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

C29H28N4O4 — CID 25235407

IUPAC3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CC(C)(C)C(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C29H28N4O4/c1-16-12-18(15-29(3,4)28(34)35)13-17(2)24(16)25-30-22-11-8-20(14-23(22)31-25)27-33-32-26(37-27)19-6-9-21(36-5)10-7-19/h6-14H,15H2,1-5H3,(H,30,31)(H,34,35)
InChIKeyJMHFOGLVAUTEJQ-UHFFFAOYSA-N
MW496.57 g/mol
LogP6.23
Rot. Bonds7

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

3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 25235407) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 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]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
PubChem CID25235407
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CC(C)(C)C(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C29H28N4O4/c1-16-12-18(15-29(3,4)28(34)35)13-17(2)24(16)25-30-22-11-8-20(14-23(22)31-25)27-33-32-26(37-27)19-6-9-21(36-5)10-7-19/h6-14H,15H2,1-5H3,(H,30,31)(H,34,35)
InChIKeyJMHFOGLVAUTEJQ-UHFFFAOYSA-N
XLogP6.23
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.23
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]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid (CID 25235407) is 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid is COc1ccc(-c2nnc(-c3ccc4nc(-c5c(C)cc(CC(C)(C)C(=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]-2,2-dimethylpropanoic acid?
The InChIKey is JMHFOGLVAUTEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-16-12-18(15-29(3,4)28(34)35)13-17(2)24(16)25-30-22-11-8-20(14-23(22)31-25)27-33-32-26(37-27)19-6-9-21(36-5)10-7-19/h6-14H,15H2,1-5H3,(H,30,31)(H,34,35).
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]-2,2-dimethylpropanoic acid?
3-[4-[6-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 496.57 g/mol, XLogP of 6.23, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 25235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).