5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol

C28H21IO6 — CID 166823003

About 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol

5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol (PubChem CID 166823003) has the molecular formula C28H21IO6 and a molecular weight of 580.37 g/mol. Its IUPAC name is 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol.

Molecular Properties

• Compound Name: 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol
• PubChem CID: 166823003
• Molecular Formula: C28H21IO6
• Molecular Weight: 580.37 g/mol
• Exact Mass: 580.04
• IUPAC Name: 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol
• SMILES: Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)c(I)c(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
• InChI: InChI=1S/C28H21IO6/c29-27-23(33)10-16(11-24(27)34)2-1-15-3-8-25-22(9-15)26(18-12-20(31)14-21(32)13-18)28(35-25)17-4-6-19(30)7-5-17/h1-14,26,28,30-34H/b2-1+
• InChIKey: BPRHQHXQQWBJNT-OWOJBTEDSA-N
• XLogP: 6.26
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.37
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol?

The IUPAC name of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol (CID 166823003) is 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol.

What is the SMILES notation for 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol?

The canonical SMILES for 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol is Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)c(I)c(O)c4)cc3C2c2cc(O)cc(O)c2)cc1.

What is the InChIKey of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol?

The InChIKey is BPRHQHXQQWBJNT-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H21IO6/c29-27-23(33)10-16(11-24(27)34)2-1-15-3-8-25-22(9-15)26(18-12-20(31)14-21(32)13-18)28(35-25)17-4-6-19(30)7-5-17/h1-14,26,28,30-34H/b2-1+.

What are the key properties of 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol?

5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol has a molecular weight of 580.37 g/mol, XLogP of 6.26, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-iodobenzene-1,3-diol is sourced from PubChem (CID 166823003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).