3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid

C23H20N2O4 — CID 68661587

IUPAC3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIInChI=1S/C23H20N2O4/c1-15-5-3-8-18(11-15)29-19-9-10-20-21(13-19)25(2)22(24-20)14-28-17-7-4-6-16(12-17)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)
InChIKeyMNGGGBQXJDLEQD-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.95
Rot. Bonds6

About 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid

3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 68661587) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
PubChem CID68661587
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
SMILESCc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIInChI=1S/C23H20N2O4/c1-15-5-3-8-18(11-15)29-19-9-10-20-21(13-19)25(2)22(24-20)14-28-17-7-4-6-16(12-17)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)
InChIKeyMNGGGBQXJDLEQD-UHFFFAOYSA-N
XLogP4.95
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid (CID 68661587) is 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid is Cc1cccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1.
What is the InChIKey of 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is MNGGGBQXJDLEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-15-5-3-8-18(11-15)29-19-9-10-20-21(13-19)25(2)22(24-20)14-28-17-7-4-6-16(12-17)23(26)27/h3-13H,14H2,1-2H3,(H,26,27).
What are the key properties of 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid?
3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 388.42 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 68661587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).