(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide

C26H20BrO2P — CID 19988374

IUPAC(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
SMILESO=C1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C26H20O2P.BrH/c27-25-23-18-10-11-19-24(23)26(28-25)29(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-19,26H;1H/q+1;/p-1
InChIKeyFMQQOMXEFURVKJ-UHFFFAOYSA-M
MW475.32 g/mol
LogP1.85
Rot. Bonds4

About (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide

(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide (PubChem CID 19988374) has the molecular formula C26H20BrO2P and a molecular weight of 475.32 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
PubChem CID19988374
Molecular FormulaC26H20BrO2P
Molecular Weight475.32 g/mol
Exact Mass474.04
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
SMILESO=C1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.[Br-]
InChIInChI=1S/C26H20O2P.BrH/c27-25-23-18-10-11-19-24(23)26(28-25)29(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-19,26H;1H/q+1;/p-1
InChIKeyFMQQOMXEFURVKJ-UHFFFAOYSA-M
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide (CID 19988374) is (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide is O=C1OC([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc21.[Br-].
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The InChIKey is FMQQOMXEFURVKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20O2P.BrH/c27-25-23-18-10-11-19-24(23)26(28-25)29(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-19,26H;1H/q+1;/p-1.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide has a molecular weight of 475.32 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide is sourced from PubChem (CID 19988374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).