5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

C28H22O7 — CID 162928971

About 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol

5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (PubChem CID 162928971) has the molecular formula C28H22O7 and a molecular weight of 470.48 g/mol. Its IUPAC name is 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• PubChem CID: 162928971
• Molecular Formula: C28H22O7
• Molecular Weight: 470.48 g/mol
• Exact Mass: 470.14
• IUPAC Name: 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
• SMILES: Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(Oc2ccc(O)cc2)O3)cc1
• InChI: InChI=1S/C28H22O7/c29-19-5-2-16(3-6-19)1-4-17-11-23(33)15-25-26(17)27(18-12-21(31)14-22(32)13-18)28(35-25)34-24-9-7-20(30)8-10-24/h1-15,27-33H
• InChIKey: WOYXMLSQOTWSBD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.48
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The IUPAC name of 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol (CID 162928971) is 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol.

What is the SMILES notation for 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The canonical SMILES for 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(Oc2ccc(O)cc2)O3)cc1.

What is the InChIKey of 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

The InChIKey is WOYXMLSQOTWSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O7/c29-19-5-2-16(3-6-19)1-4-17-11-23(33)15-25-26(17)27(18-12-21(31)14-22(32)13-18)28(35-25)34-24-9-7-20(30)8-10-24/h1-15,27-33H.

What are the key properties of 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol?

5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol has a molecular weight of 470.48 g/mol, XLogP of 5.31, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-hydroxy-2-(4-hydroxyphenoxy)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol is sourced from PubChem (CID 162928971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).