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

C24H15ClN4O3 — CID 71730361

IUPAC4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)cc1
InChIInChI=1S/C24H15ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h1-13H,(H,28,29)(H,30,31)
InChIKeyXHUIRRVBOMQPMG-UHFFFAOYSA-N
MW442.86 g/mol
LogP5.83
Rot. Bonds5

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

4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 71730361) has the molecular formula C24H15ClN4O3 and a molecular weight of 442.86 g/mol. Its IUPAC name is 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID71730361
Molecular FormulaC24H15ClN4O3
Molecular Weight442.86 g/mol
Exact Mass442.08
IUPAC Name4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)cc1
InChIInChI=1S/C24H15ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h1-13H,(H,28,29)(H,30,31)
InChIKeyXHUIRRVBOMQPMG-UHFFFAOYSA-N
XLogP5.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid (CID 71730361) is 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(-c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)cn2)cc1.
What is the InChIKey of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is XHUIRRVBOMQPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h1-13H,(H,28,29)(H,30,31).
What are the key properties of 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid?
4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 442.86 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 71730361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).