(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide

C30H28BrO4P — CID 22989846

IUPAC(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
SMILESCCOc1cc2c(cc1OCC)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC2=O.[Br-]
InChIInChI=1S/C30H28O4P.BrH/c1-3-32-27-20-25-26(21-28(27)33-4-2)30(34-29(25)31)35(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;/h5-21,30H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyLACMZHMOICUKGN-UHFFFAOYSA-M
MW563.43 g/mol
LogP2.65
Rot. Bonds8

About (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide

(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide (PubChem CID 22989846) has the molecular formula C30H28BrO4P and a molecular weight of 563.43 g/mol. Its IUPAC name is (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
PubChem CID22989846
Molecular FormulaC30H28BrO4P
Molecular Weight563.43 g/mol
Exact Mass562.09
IUPAC Name(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
SMILESCCOc1cc2c(cc1OCC)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC2=O.[Br-]
InChIInChI=1S/C30H28O4P.BrH/c1-3-32-27-20-25-26(21-28(27)33-4-2)30(34-29(25)31)35(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;/h5-21,30H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyLACMZHMOICUKGN-UHFFFAOYSA-M
XLogP2.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-2-hydroxyacetate
CID 76526167
6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
CID 2948734
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191
3,7,11,15,19,21,23,25,27,29-decaethoxyhexacyclo[16.2.2.22,5.26,9.210,13.214,17]triaconta-1(20),2(30),3,5(29),6(28),7,9(27),10(26),11,13(25),14,16,18,21,23-pentadecaene
CID 102460530
3-(1-nitropropyl)-3H-2-benzofuran-1-one
CID 12901823
2,4-diethoxy-1-phenylbenzene
CID 132889855
1-ethoxy-2-[4-(4-phenylphenyl)phenyl]benzene
CID 151505413
[5-bromo-2-ethoxy-4-(4-oxo-3H-quinazolin-2-yl)phenyl] acetate
CID 168551579
5,6-diethoxy-3-(4-methylphenyl)-1H-inden-1-ol
CID 101408391
4-(3-ethoxy-4-phenylphenyl)-3,5-dimethyl-1,3-oxazolidin-2-one
CID 69052573
(4-ethoxyphenyl)methyl-triphenylphosphanium bromide
CID 2724470
N-[(3,4-diethoxyphenyl)methyl]-1-phenylmethanesulfonamide
CID 22206211

Frequently Asked Questions

What is the IUPAC name of (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The IUPAC name of (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide (CID 22989846) is (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide.
What is the SMILES notation for (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The canonical SMILES for (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide is CCOc1cc2c(cc1OCC)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC2=O.[Br-].
What is the InChIKey of (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
The InChIKey is LACMZHMOICUKGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H28O4P.BrH/c1-3-32-27-20-25-26(21-28(27)33-4-2)30(34-29(25)31)35(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24;/h5-21,30H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide?
(5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide has a molecular weight of 563.43 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-diethoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide is sourced from PubChem (CID 22989846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).