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

C23H15ClN2O3 — CID 59267750

IUPAC5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H15ClN2O3/c1-14-7-10-17(12-18(14)22(27)28)29-23-25-20-11-16(19(24)13-21(20)26-23)9-8-15-5-3-2-4-6-15/h2-7,10-13H,1H3,(H,25,26)(H,27,28)
InChIKeyPDRSUSNUEHCSFJ-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.42
Rot. Bonds3

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

5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 59267750) has the molecular formula C23H15ClN2O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID59267750
Molecular FormulaC23H15ClN2O3
Molecular Weight402.84 g/mol
Exact Mass402.08
IUPAC Name5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H15ClN2O3/c1-14-7-10-17(12-18(14)22(27)28)29-23-25-20-11-16(19(24)13-21(20)26-23)9-8-15-5-3-2-4-6-15/h2-7,10-13H,1H3,(H,25,26)(H,27,28)
InChIKeyPDRSUSNUEHCSFJ-UHFFFAOYSA-N
XLogP5.42
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 59267750) is 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is PDRSUSNUEHCSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3/c1-14-7-10-17(12-18(14)22(27)28)29-23-25-20-11-16(19(24)13-21(20)26-23)9-8-15-5-3-2-4-6-15/h2-7,10-13H,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 402.84 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 59267750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).