3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C23H21N3O5 — CID 162664715

IUPAC3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCCOc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIInChI=1S/C23H21N3O5/c1-3-29-22-13-18(9-10-24-22)31-17-7-8-19-20(12-17)26(2)21(25-19)14-30-16-6-4-5-15(11-16)23(27)28/h4-13H,3,14H2,1-2H3,(H,27,28)
InChIKeyCEBQMPXGWTTXLD-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.44
Rot. Bonds8

About 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 162664715) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID162664715
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCCOc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIInChI=1S/C23H21N3O5/c1-3-29-22-13-18(9-10-24-22)31-17-7-8-19-20(12-17)26(2)21(25-19)14-30-16-6-4-5-15(11-16)23(27)28/h4-13H,3,14H2,1-2H3,(H,27,28)
InChIKeyCEBQMPXGWTTXLD-UHFFFAOYSA-N
XLogP4.44
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 162664715) is 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is CCOc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1.
What is the InChIKey of 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is CEBQMPXGWTTXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-3-29-22-13-18(9-10-24-22)31-17-7-8-19-20(12-17)26(2)21(25-19)14-30-16-6-4-5-15(11-16)23(27)28/h4-13H,3,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 419.44 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-ethoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 162664715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).