3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C23H19FN2O4 — CID 68661602

IUPAC3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1ccc(F)cc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIInChI=1S/C23H19FN2O4/c1-14-6-7-16(24)11-21(14)30-18-8-9-19-20(12-18)26(2)22(25-19)13-29-17-5-3-4-15(10-17)23(27)28/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyKINIHRBFPICAII-UHFFFAOYSA-N
MW406.41 g/mol
LogP5.09
Rot. Bonds6

About 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 68661602) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID68661602
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1ccc(F)cc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIInChI=1S/C23H19FN2O4/c1-14-6-7-16(24)11-21(14)30-18-8-9-19-20(12-18)26(2)22(25-19)13-29-17-5-3-4-15(10-17)23(27)28/h3-12H,13H2,1-2H3,(H,27,28)
InChIKeyKINIHRBFPICAII-UHFFFAOYSA-N
XLogP5.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 68661602) is 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cc1ccc(F)cc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.
What is the InChIKey of 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is KINIHRBFPICAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-14-6-7-16(24)11-21(14)30-18-8-9-19-20(12-18)26(2)22(25-19)13-29-17-5-3-4-15(10-17)23(27)28/h3-12H,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 406.41 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-fluoro-2-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 68661602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).