3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene

C26H19NO6 — CID 174889840

IUPAC3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C20H14O4.C6H5NO2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;8-7(9)6-4-2-1-3-5-6/h1-12,21-22H;1-5H
InChIKeyHQOWOQMXVFMBLY-UHFFFAOYSA-N
MW441.44 g/mol
LogP5.15
Rot. Bonds3

About 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene

3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene (PubChem CID 174889840) has the molecular formula C26H19NO6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene.

Molecular Properties

Compound Name3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
PubChem CID174889840
Molecular FormulaC26H19NO6
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
SMILESO=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C20H14O4.C6H5NO2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;8-7(9)6-4-2-1-3-5-6/h1-12,21-22H;1-5H
InChIKeyHQOWOQMXVFMBLY-UHFFFAOYSA-N
XLogP5.15
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene?
The IUPAC name of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene (CID 174889840) is 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene.
What is the SMILES notation for 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene?
The canonical SMILES for 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene is O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21.O=[N+]([O-])c1ccccc1.
What is the InChIKey of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene?
The InChIKey is HQOWOQMXVFMBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.C6H5NO2/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;8-7(9)6-4-2-1-3-5-6/h1-12,21-22H;1-5H.
What are the key properties of 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene?
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene has a molecular weight of 441.44 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene is sourced from PubChem (CID 174889840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).