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

C29H21IO5 — CID 126698405

IUPAC2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol
SMILESOc1ccc(-c2ccc(O)c(C(c3ccc(I)o3)c3cc(-c4ccc(O)cc4)ccc3O)c2)cc1
InChIInChI=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
InChIKeyNVGHFBMNAIMYJF-UHFFFAOYSA-N
MW576.39 g/mol
LogP7.22
Rot. Bonds5

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 Name2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol
PubChem CID126698405
Molecular FormulaC29H21IO5
Molecular Weight576.39 g/mol
Exact Mass576.04
IUPAC Name2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(5-iodofuran-2-yl)methyl]-4-(4-hydroxyphenyl)phenol
SMILESOc1ccc(-c2ccc(O)c(C(c3ccc(I)o3)c3cc(-c4ccc(O)cc4)ccc3O)c2)cc1
InChIInChI=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
InChIKeyNVGHFBMNAIMYJF-UHFFFAOYSA-N
XLogP7.22
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.39
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).