3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one

C20H10I4O4 — CID 71720517

IUPAC3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
SMILESO=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
InChIInChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
InChIKeyFSEVMRBUPGTANR-UHFFFAOYSA-N
MW821.91 g/mol
LogP5.98
Rot. Bonds2

About 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one

3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one (PubChem CID 71720517) has the molecular formula C20H10I4O4 and a molecular weight of 821.91 g/mol. Its IUPAC name is 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
PubChem CID71720517
Molecular FormulaC20H10I4O4
Molecular Weight821.91 g/mol
Exact Mass821.68
IUPAC Name3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one
SMILESO=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
InChIInChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
InChIKeyFSEVMRBUPGTANR-UHFFFAOYSA-N
XLogP5.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.91
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-dihydroxy-2',4',5',7'-tetraiodo-, aluminum salt (3:2)
CID 67042721
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
3-(4-hydroxy-3,5-diphenylphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
CID 54054786
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3,3-bis[3-(methoxymethyl)phenyl]-2-benzofuran-1-one
CID 138632201
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;prop-2-enamide
CID 18433884

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one?
The IUPAC name of 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one (CID 71720517) is 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one?
The canonical SMILES for 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one is O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21.
What is the InChIKey of 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one?
The InChIKey is FSEVMRBUPGTANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10I4O4/c21-13-7-10(25)8-14(22)17(13)20(9-5-15(23)18(26)16(24)6-9)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H.
What are the key properties of 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one?
3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one has a molecular weight of 821.91 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,6-diiodophenyl)-3-(4-hydroxy-3,5-diiodophenyl)-2-benzofuran-1-one is sourced from PubChem (CID 71720517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).