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

C23H21N3O5 — CID 162648973

IUPAC3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1nc(C)ccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIInChI=1S/C23H21N3O5/c1-14-7-10-20(22(24-14)29-3)31-17-8-9-18-19(12-17)26(2)21(25-18)13-30-16-6-4-5-15(11-16)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeySZSGAERWLCURJM-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.35
Rot. Bonds7

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

3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 162648973) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID162648973
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1nc(C)ccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIInChI=1S/C23H21N3O5/c1-14-7-10-20(22(24-14)29-3)31-17-8-9-18-19(12-17)26(2)21(25-18)13-30-16-6-4-5-15(11-16)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
InChIKeySZSGAERWLCURJM-UHFFFAOYSA-N
XLogP4.35
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 162648973) is 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is COc1nc(C)ccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1.
What is the InChIKey of 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is SZSGAERWLCURJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14-7-10-20(22(24-14)29-3)31-17-8-9-18-19(12-17)26(2)21(25-18)13-30-16-6-4-5-15(11-16)23(27)28/h4-12H,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-methoxy-6-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 162648973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).