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

C23H14ClFN2O3 — CID 45256862

IUPAC5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H14ClFN2O3/c1-13-6-9-16(11-17(13)22(28)29)30-23-26-20-10-15(18(24)12-21(20)27-23)8-7-14-4-2-3-5-19(14)25/h2-6,9-12H,1H3,(H,26,27)(H,28,29)
InChIKeyWFERJTBSKOXRPN-UHFFFAOYSA-N
MW420.83 g/mol
LogP5.55
Rot. Bonds3

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

5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 45256862) has the molecular formula C23H14ClFN2O3 and a molecular weight of 420.83 g/mol. Its IUPAC name is 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID45256862
Molecular FormulaC23H14ClFN2O3
Molecular Weight420.83 g/mol
Exact Mass420.07
IUPAC Name5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C23H14ClFN2O3/c1-13-6-9-16(11-17(13)22(28)29)30-23-26-20-10-15(18(24)12-21(20)27-23)8-7-14-4-2-3-5-19(14)25/h2-6,9-12H,1H3,(H,26,27)(H,28,29)
InChIKeyWFERJTBSKOXRPN-UHFFFAOYSA-N
XLogP5.55
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.83
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-chloro-6-[2-(2,4-difluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267798
5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267449
5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267713
5-[[6-chloro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267460
5-[(6-chloro-5-quinolin-3-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid
CID 59267494
5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile
CID 143964366
5-[[6-chloro-5-(4-methylpyridin-1-ium-2-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267559
1-[4-[2-(3-carboxy-4-methylphenoxy)-6-chloro-1H-benzimidazol-5-yl]phenyl]ethylazanium
CID 59267709
5-[[5-chloro-6-(2-methyl-3,4-dihydropyrazol-4-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 91093259
5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-N-hydroxy-2-methylbenzamide;5-[[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 162184758
5-[(6-chloro-5-isoquinolin-2-ium-4-yl-1H-benzimidazol-2-yl)oxy]-2-methylbenzoic acid;formic acid
CID 161056568
5-[[6-chloro-5-(2-oxo-1H-quinolin-6-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267744

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 45256862) is 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is WFERJTBSKOXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O3/c1-13-6-9-16(11-17(13)22(28)29)30-23-26-20-10-15(18(24)12-21(20)27-23)8-7-14-4-2-3-5-19(14)25/h2-6,9-12H,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 420.83 g/mol, XLogP of 5.55, 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-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 45256862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).