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

C28H26N4O3 — CID 58209293

IUPAC3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid
SMILESCc1ccc(Cc2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C28H26N4O3/c1-16-4-6-19(7-5-16)14-24-31-32-28(35-24)21-9-10-22-23(15-21)30-27(29-22)26-17(2)12-20(13-18(26)3)8-11-25(33)34/h4-7,9-10,12-13,15H,8,11,14H2,1-3H3,(H,29,30)(H,33,34)
InChIKeyGEIBDXHKTTXJED-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.81
Rot. Bonds7

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

3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid (PubChem CID 58209293) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-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)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid
PubChem CID58209293
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid
SMILESCc1ccc(Cc2nnc(-c3ccc4nc(-c5c(C)cc(CCC(=O)O)cc5C)[nH]c4c3)o2)cc1
InChIInChI=1S/C28H26N4O3/c1-16-4-6-19(7-5-16)14-24-31-32-28(35-24)21-9-10-22-23(15-21)30-27(29-22)26-17(2)12-20(13-18(26)3)8-11-25(33)34/h4-7,9-10,12-13,15H,8,11,14H2,1-3H3,(H,29,30)(H,33,34)
InChIKeyGEIBDXHKTTXJED-UHFFFAOYSA-N
XLogP5.81
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Amino-benzoic acid 3-(1H-naphtho[2,3-d]imidazol-2-yl)-propyl ester
CID 3147224
Methyl 2-butyl-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-5-carboxylate
CID 15069406
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 15069407
2-Ethoxy-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-benzoimidazole-5-carboxylic acid
CID 15654718
trans-2-(3''-Oxo-3''H-spiro[cyclohex-1,1''-isobenzofuran]-4-yl)-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 21956072
5-(5-((Naphthalen-2-yl)methylthio)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 25024285
3-(4-(6-(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazol-2-yl)-3,5-dimethylphenyl)propanoic acid
CID 25235361
3-(4-{5-[5-(4-Methoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-1H-benzoimidazol-2-yl}-3,5-dimethyl-phenyl)-2,2-dimethyl-propionic acid
CID 25235407
6-[5-(4-Chloro-phenyl)-[1,3,4]oxadiazol-2-yl]-2-(2,6-dichloro-phenyl)-1H-benzoimidazole
CID 25235717
methyl 9-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395486
5-(5-Phenethyl-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433214
5-(5-(2,4-Difluorophenethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433261

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-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)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid (CID 58209293) is 3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-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)methyl]-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)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid is Cc1ccc(Cc2nnc(-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)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid?
The InChIKey is GEIBDXHKTTXJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-16-4-6-19(7-5-16)14-24-31-32-28(35-24)21-9-10-22-23(15-21)30-27(29-22)26-17(2)12-20(13-18(26)3)8-11-25(33)34/h4-7,9-10,12-13,15H,8,11,14H2,1-3H3,(H,29,30)(H,33,34).
What are the key properties of 3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid?
3-[3,5-dimethyl-4-[6-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.81, 7 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)methyl]-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 58209293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).