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

C22H19N3O5 — CID 46909007

IUPAC3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIInChI=1S/C22H19N3O5/c1-25-19-11-16(30-17-8-9-23-21(12-17)28-2)6-7-18(19)24-20(25)13-29-15-5-3-4-14(10-15)22(26)27/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyKTPYZMQQCMLJLP-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.05
Rot. Bonds7

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

3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 46909007) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID46909007
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCOc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIInChI=1S/C22H19N3O5/c1-25-19-11-16(30-17-8-9-23-21(12-17)28-2)6-7-18(19)24-20(25)13-29-15-5-3-4-14(10-15)22(26)27/h3-12H,13H2,1-2H3,(H,26,27)
InChIKeyKTPYZMQQCMLJLP-UHFFFAOYSA-N
XLogP4.05
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.05
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-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 46909007) is 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1.
What is the InChIKey of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is KTPYZMQQCMLJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-25-19-11-16(30-17-8-9-23-21(12-17)28-2)6-7-18(19)24-20(25)13-29-15-5-3-4-14(10-15)22(26)27/h3-12H,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-[(2-methoxy-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 405.41 g/mol, XLogP of 4.05, 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-4-pyridinyl)oxy]-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 46909007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).