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

C27H22BrO3P — CID 11613087

IUPAC(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
SMILESCOc1cccc2c1C(=O)OC2[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H22O3P.BrH/c1-29-24-19-11-18-23-25(24)26(28)30-27(23)31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-19,27H,1H3;1H/q+1;/p-1
InChIKeyDNDHDWPNVCHBFX-UHFFFAOYSA-M
MW505.35 g/mol
LogP1.86
Rot. Bonds5

About (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide

(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide (PubChem CID 11613087) has the molecular formula C27H22BrO3P and a molecular weight of 505.35 g/mol. Its IUPAC name is (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
PubChem CID11613087
Molecular FormulaC27H22BrO3P
Molecular Weight505.35 g/mol
Exact Mass504.05
IUPAC Name(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
SMILESCOc1cccc2c1C(=O)OC2[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C27H22O3P.BrH/c1-29-24-19-11-18-23-25(24)26(28)30-27(23)31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-19,27H,1H3;1H/q+1;/p-1
InChIKeyDNDHDWPNVCHBFX-UHFFFAOYSA-M
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;triphenylphosphane;bromide
CID 162060424
(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
CID 19988374
(3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium;hydrobromide
CID 175507465
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
CID 22989846
N-(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)formamide
CID 134845453
8-methoxy-4-methyl-4H-isochromene-1,3-dione
CID 11790367
(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10248122
4-acetyl-8-methoxy-4H-isochromene-1,3-dione
CID 121010360
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
(2-methoxyphenyl)-triphenylphosphanium bromide
CID 18355982
7-methoxy-3-(5-methoxy-1H-indol-2-yl)-3H-2-benzofuran-1-one
CID 67917970

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The IUPAC name of (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide (CID 11613087) is (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide.
What is the SMILES notation for (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The canonical SMILES for (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide is COc1cccc2c1C(=O)OC2[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The InChIKey is DNDHDWPNVCHBFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22O3P.BrH/c1-29-24-19-11-18-23-25(24)26(28)30-27(23)31(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-19,27H,1H3;1H/q+1;/p-1.
What are the key properties of (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide has a molecular weight of 505.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide is sourced from PubChem (CID 11613087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).