5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C22H16ClFN2O4 — CID 45256864

IUPAC5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H16ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h3-10H,1-2H3,(H,25,26)(H,27,28)
InChIKeyZYPUMJMGMIHXIW-UHFFFAOYSA-N
MW426.83 g/mol
LogP5.83
Rot. Bonds5

About 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 45256864) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID45256864
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCOc1ccc(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1
InChIInChI=1S/C22H16ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h3-10H,1-2H3,(H,25,26)(H,27,28)
InChIKeyZYPUMJMGMIHXIW-UHFFFAOYSA-N
XLogP5.83
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.83
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 45256864) is 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is COc1ccc(-c2cc3nc(Oc4ccc(C)c(C(=O)O)c4)[nH]c3cc2Cl)c(F)c1.
What is the InChIKey of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is ZYPUMJMGMIHXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c1-11-3-4-13(7-15(11)21(27)28)30-22-25-19-9-16(17(23)10-20(19)26-22)14-6-5-12(29-2)8-18(14)24/h3-10H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 426.83 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-(2-fluoro-4-methoxyphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 45256864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).