5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C22H14ClN3O3 — CID 59267449

IUPAC5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4cccnc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C22H14ClN3O3/c1-13-4-7-16(10-17(13)21(27)28)29-22-25-19-9-15(18(23)11-20(19)26-22)6-5-14-3-2-8-24-12-14/h2-4,7-12H,1H3,(H,25,26)(H,27,28)
InChIKeyYIGQVDJBRRUZMZ-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.81
Rot. Bonds3

About 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267449) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267449
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC Name5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4cccnc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C22H14ClN3O3/c1-13-4-7-16(10-17(13)21(27)28)29-22-25-19-9-15(18(23)11-20(19)26-22)6-5-14-3-2-8-24-12-14/h2-4,7-12H,1H3,(H,25,26)(H,27,28)
InChIKeyYIGQVDJBRRUZMZ-UHFFFAOYSA-N
XLogP4.81
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267449) is 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4cccnc4)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is YIGQVDJBRRUZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c1-13-4-7-16(10-17(13)21(27)28)29-22-25-19-9-15(18(23)11-20(19)26-22)6-5-14-3-2-8-24-12-14/h2-4,7-12H,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 403.83 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).