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

C22H18FN3O4 — CID 46908818

IUPAC3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1cc(F)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIInChI=1S/C22H18FN3O4/c1-13-8-15(23)11-24-21(13)30-17-6-7-18-19(10-17)26(2)20(25-18)12-29-16-5-3-4-14(9-16)22(27)28/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyJYAHENFLGWPGJD-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.49
Rot. Bonds6

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

3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 46908818) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID46908818
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1cc(F)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIInChI=1S/C22H18FN3O4/c1-13-8-15(23)11-24-21(13)30-17-6-7-18-19(10-17)26(2)20(25-18)12-29-16-5-3-4-14(9-16)22(27)28/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyJYAHENFLGWPGJD-UHFFFAOYSA-N
XLogP4.49
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 46908818) is 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cc1cc(F)cnc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.
What is the InChIKey of 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is JYAHENFLGWPGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-13-8-15(23)11-24-21(13)30-17-6-7-18-19(10-17)26(2)20(25-18)12-29-16-5-3-4-14(9-16)22(27)28/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 407.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(5-fluoro-3-methyl-2-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 46908818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).