4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol

C26H19N3O5 — CID 178174153

About 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol

4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol (PubChem CID 178174153) has the molecular formula C26H19N3O5 and a molecular weight of 453.45 g/mol. Its IUPAC name is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol.

Molecular Properties

• Compound Name: 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol
• PubChem CID: 178174153
• Molecular Formula: C26H19N3O5
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.13
• IUPAC Name: 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol
• SMILES: Oc1cccc(-c2cc(-c3nc4cccnc4n3-c3ccc4c(c3)OCCO4)c(O)cc2O)c1
• InChI: InChI=1S/C26H19N3O5/c30-17-4-1-3-15(11-17)18-13-19(22(32)14-21(18)31)25-28-20-5-2-8-27-26(20)29(25)16-6-7-23-24(12-16)34-10-9-33-23/h1-8,11-14,30-32H,9-10H2
• InChIKey: MGLXSBUMANCDEF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol?

The IUPAC name of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol (CID 178174153) is 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol.

What is the SMILES notation for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol?

The canonical SMILES for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol is Oc1cccc(-c2cc(-c3nc4cccnc4n3-c3ccc4c(c3)OCCO4)c(O)cc2O)c1.

What is the InChIKey of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol?

The InChIKey is MGLXSBUMANCDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5/c30-17-4-1-3-15(11-17)18-13-19(22(32)14-21(18)31)25-28-20-5-2-8-27-26(20)29(25)16-6-7-23-24(12-16)34-10-9-33-23/h1-8,11-14,30-32H,9-10H2.

What are the key properties of 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol?

4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol has a molecular weight of 453.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-2-yl]-6-(3-hydroxyphenyl)benzene-1,3-diol is sourced from PubChem (CID 178174153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).