4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol

C16H12F2O5 — CID 158829792

IUPAC4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
SMILESO=C1OC(=O)c2c(F)cccc21.OCc1cccc(F)c1CO
InChIInChI=1S/C8H3FO3.C8H9FO2/c9-5-3-1-2-4-6(5)8(11)12-7(4)10;9-8-3-1-2-6(4-10)7(8)5-11/h1-3H;1-3,10-11H,4-5H2
InChIKeyIWXATZOUVOWINA-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.95
Rot. Bonds2

About 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol

4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol (PubChem CID 158829792) has the molecular formula C16H12F2O5 and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
PubChem CID158829792
Molecular FormulaC16H12F2O5
Molecular Weight322.26 g/mol
Exact Mass322.07
IUPAC Name4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
SMILESO=C1OC(=O)c2c(F)cccc21.OCc1cccc(F)c1CO
InChIInChI=1S/C8H3FO3.C8H9FO2/c9-5-3-1-2-4-6(5)8(11)12-7(4)10;9-8-3-1-2-6(4-10)7(8)5-11/h1-3H;1-3,10-11H,4-5H2
InChIKeyIWXATZOUVOWINA-UHFFFAOYSA-N
XLogP1.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol (CID 158829792) is 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol is O=C1OC(=O)c2c(F)cccc21.OCc1cccc(F)c1CO.
What is the InChIKey of 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is IWXATZOUVOWINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FO3.C8H9FO2/c9-5-3-1-2-4-6(5)8(11)12-7(4)10;9-8-3-1-2-6(4-10)7(8)5-11/h1-3H;1-3,10-11H,4-5H2.
What are the key properties of 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 322.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-benzofuran-1,3-dione;[3-fluoro-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 158829792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).