5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol

C30H28O7 — CID 53465818

About 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol

5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol (PubChem CID 53465818) has the molecular formula C30H28O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol
• PubChem CID: 53465818
• Molecular Formula: C30H28O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.18
• IUPAC Name: 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol
• SMILES: CCOC(c1ccc(O)cc1)C(Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1
• InChI: InChI=1S/C30H28O7/c1-2-36-29(21-7-9-23(31)10-8-21)30(22-15-26(34)18-27(35)16-22)37-28-11-5-19(6-12-28)3-4-20-13-24(32)17-25(33)14-20/h3-18,29-35H,2H2,1H3/b4-3+
• InChIKey: UWTMPXVJSCKOMW-ONEGZZNKSA-N
• XLogP: 6.28
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	6.28
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-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol?

The IUPAC name of 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol (CID 53465818) is 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol.

What is the SMILES notation for 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol?

The canonical SMILES for 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol is CCOC(c1ccc(O)cc1)C(Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1.

What is the InChIKey of 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol?

The InChIKey is UWTMPXVJSCKOMW-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H28O7/c1-2-36-29(21-7-9-23(31)10-8-21)30(22-15-26(34)18-27(35)16-22)37-28-11-5-19(6-12-28)3-4-20-13-24(32)17-25(33)14-20/h3-18,29-35H,2H2,1H3/b4-3+.

What are the key properties of 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol?

5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol has a molecular weight of 500.55 g/mol, XLogP of 6.28, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[4-[1-(3,5-dihydroxyphenyl)-2-ethoxy-2-(4-hydroxyphenyl)ethoxy]phenyl]ethenyl]benzene-1,3-diol is sourced from PubChem (CID 53465818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).