2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol

C29H21IO5 — CID 126698405

About 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol

2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol (PubChem CID 126698405) has the molecular formula C29H21IO5 and a molecular weight of 576.39 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol.

Molecular Properties

• Compound Name: 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol
• PubChem CID: 126698405
• Molecular Formula: C29H21IO5
• Molecular Weight: 576.39 g/mol
• Exact Mass: 576.04
• IUPAC Name: 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol
• SMILES: Oc1ccc(-c2ccc(O)c(C(c3ccc(I)o3)c3cc(-c4ccc(O)cc4)ccc3O)c2)cc1
• InChI: InChI=1S/C29H21IO5/c30-28-14-13-27(35-28)29(23-15-19(5-11-25(23)33)17-1-7-21(31)8-2-17)24-16-20(6-12-26(24)34)18-3-9-22(32)10-4-18/h1-16,29,31-34H
• InChIKey: NVGHFBMNAIMYJF-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.39
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol?

The IUPAC name of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol (CID 126698405) is 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol.

What is the SMILES notation for 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol?

The canonical SMILES for 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol is Oc1ccc(-c2ccc(O)c(C(c3ccc(I)o3)c3cc(-c4ccc(O)cc4)ccc3O)c2)cc1.

What is the InChIKey of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol?

The InChIKey is NVGHFBMNAIMYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21IO5/c30-28-14-13-27(35-28)29(23-15-19(5-11-25(23)33)17-1-7-21(31)8-2-17)24-16-20(6-12-26(24)34)18-3-9-22(32)10-4-18/h1-16,29,31-34H.

What are the key properties of 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol?

2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol has a molecular weight of 576.39 g/mol, XLogP of 7.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol is sourced from PubChem (CID 126698405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).