3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

C23H18N2O6 — CID 68662055

IUPAC3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C23H18N2O6/c1-25-19-10-16(31-17-6-8-20-21(11-17)30-13-29-20)5-7-18(19)24-22(25)12-28-15-4-2-3-14(9-15)23(26)27/h2-11H,12-13H2,1H3,(H,26,27)
InChIKeyDVBFUASKLYCGSL-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.37
Rot. Bonds6

About 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid

3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (PubChem CID 68662055) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
PubChem CID68662055
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
SMILESCn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCO4)cc21
InChIInChI=1S/C23H18N2O6/c1-25-19-10-16(31-17-6-8-20-21(11-17)30-13-29-20)5-7-18(19)24-22(25)12-28-15-4-2-3-14(9-15)23(26)27/h2-11H,12-13H2,1H3,(H,26,27)
InChIKeyDVBFUASKLYCGSL-UHFFFAOYSA-N
XLogP4.37
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid (CID 68662055) is 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)OCO4)cc21.
What is the InChIKey of 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
The InChIKey is DVBFUASKLYCGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-25-19-10-16(31-17-6-8-20-21(11-17)30-13-29-20)5-7-18(19)24-22(25)12-28-15-4-2-3-14(9-15)23(26)27/h2-11H,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid?
3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid has a molecular weight of 418.41 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 68662055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).