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

C26H22ClN5O3 — CID 25210591

IUPAC3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(-c3nnc(Nc4cccc(Cl)c4)o3)cc2[nH]1
InChIInChI=1S/C26H22ClN5O3/c1-14-10-16(6-9-22(33)34)11-15(2)23(14)24-29-20-8-7-17(12-21(20)30-24)25-31-32-26(35-25)28-19-5-3-4-18(27)13-19/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,33,34)
InChIKeyLMSZAVQIIWOBAS-UHFFFAOYSA-N
MW487.95 g/mol
LogP6.31
Rot. Bonds7

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

3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid (PubChem CID 25210591) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
PubChem CID25210591
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(-c3nnc(Nc4cccc(Cl)c4)o3)cc2[nH]1
InChIInChI=1S/C26H22ClN5O3/c1-14-10-16(6-9-22(33)34)11-15(2)23(14)24-29-20-8-7-17(12-21(20)30-24)25-31-32-26(35-25)28-19-5-3-4-18(27)13-19/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,33,34)
InChIKeyLMSZAVQIIWOBAS-UHFFFAOYSA-N
XLogP6.31
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid (CID 25210591) is 3-[4-[6-[5-(3-chloroanilino)-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-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid is Cc1cc(CCC(=O)O)cc(C)c1-c1nc2ccc(-c3nnc(Nc4cccc(Cl)c4)o3)cc2[nH]1.
What is the InChIKey of 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
The InChIKey is LMSZAVQIIWOBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-14-10-16(6-9-22(33)34)11-15(2)23(14)24-29-20-8-7-17(12-21(20)30-24)25-31-32-26(35-25)28-19-5-3-4-18(27)13-19/h3-5,7-8,10-13H,6,9H2,1-2H3,(H,28,32)(H,29,30)(H,33,34).
What are the key properties of 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid?
3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid has a molecular weight of 487.95 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[5-(3-chloroanilino)-1,3,4-oxadiazol-2-yl]-1H-benzimidazol-2-yl]-3,5-dimethylphenyl]propanoic acid is sourced from PubChem (CID 25210591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).