3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid

C26H17ClN2O3 — CID 68659463

IUPAC3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C26H17ClN2O3/c27-22-15-24-23(28-26(29-24)32-20-8-4-7-19(13-20)25(30)31)14-21(22)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-15H,(H,28,29)(H,30,31)
InChIKeyZZCUNYPTWYCIMM-UHFFFAOYSA-N
MW440.89 g/mol
LogP7.04
Rot. Bonds5

About 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid

3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid (PubChem CID 68659463) has the molecular formula C26H17ClN2O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
PubChem CID68659463
Molecular FormulaC26H17ClN2O3
Molecular Weight440.89 g/mol
Exact Mass440.09
IUPAC Name3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid
SMILESO=C(O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1
InChIInChI=1S/C26H17ClN2O3/c27-22-15-24-23(28-26(29-24)32-20-8-4-7-19(13-20)25(30)31)14-21(22)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-15H,(H,28,29)(H,30,31)
InChIKeyZZCUNYPTWYCIMM-UHFFFAOYSA-N
XLogP7.04
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The IUPAC name of 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid (CID 68659463) is 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid is O=C(O)c1cccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)c1.
What is the InChIKey of 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
The InChIKey is ZZCUNYPTWYCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN2O3/c27-22-15-24-23(28-26(29-24)32-20-8-4-7-19(13-20)25(30)31)14-21(22)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-15H,(H,28,29)(H,30,31).
What are the key properties of 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid?
3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid has a molecular weight of 440.89 g/mol, XLogP of 7.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]benzoic acid is sourced from PubChem (CID 68659463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).