2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid

C35H56N2O12P2Si — CID 158511185

IUPAC2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid
SMILESCCc1c(C)c2c(c(O)c1CCNCCP(=O)(O)O)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCNCCP(=O)(O)O)C(=O)OC2
InChIInChI=1S/C20H34NO6PSi.C15H22NO6P/c1-6-15-14(2)17-13-27-20(22)18(17)19(26-10-12-29(3,4)5)16(15)7-8-21-9-11-28(23,24)25;1-3-10-9(2)12-8-22-15(18)13(12)14(17)11(10)4-5-16-6-7-23(19,20)21/h21H,6-13H2,1-5H3,(H2,23,24,25);16-17H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyHLBONTCQJCSOGI-UHFFFAOYSA-N
MW786.87 g/mol
LogP4.50
Rot. Bonds18

About 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid

2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid (PubChem CID 158511185) has the molecular formula C35H56N2O12P2Si and a molecular weight of 786.87 g/mol. Its IUPAC name is 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid
PubChem CID158511185
Molecular FormulaC35H56N2O12P2Si
Molecular Weight786.87 g/mol
Exact Mass786.31
IUPAC Name2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid
SMILESCCc1c(C)c2c(c(O)c1CCNCCP(=O)(O)O)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCNCCP(=O)(O)O)C(=O)OC2
InChIInChI=1S/C20H34NO6PSi.C15H22NO6P/c1-6-15-14(2)17-13-27-20(22)18(17)19(26-10-12-29(3,4)5)16(15)7-8-21-9-11-28(23,24)25;1-3-10-9(2)12-8-22-15(18)13(12)14(17)11(10)4-5-16-6-7-23(19,20)21/h21H,6-13H2,1-5H3,(H2,23,24,25);16-17H,3-8H2,1-2H3,(H2,19,20,21)
InChIKeyHLBONTCQJCSOGI-UHFFFAOYSA-N
XLogP4.50
TPSA221.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.87
LogP ≤ 54.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid with MolForge

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Related Compounds

butan-2-yloxy-[2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethyl]phosphinic acid
CID 87871747
6-[(E)-4-bromo-3-methylbut-2-enyl]-5-ethyl-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;[(E)-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]phosphonic acid
CID 161375927
2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid
CID 143041203
[4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
CID 67010234
butan-2-yloxy-[2-[[2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enyl]amino]ethyl]phosphinic acid;2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal
CID 173213647
(E)-N-(2-diethoxyphosphorylethyl)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enamide;2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]ethylphosphonic acid
CID 162125770
6-ethenyl-5-hydroxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 59794616
5-ethyl-4-methyl-6-[(E)-3-methyl-4-[methyl(phenoxy)phosphoryl]but-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 58521173
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;5-ethyl-6-[(E)-3-(hydroxymethyl)pent-2-enyl]-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;methanol
CID 161244705
(E)-2-ethyl-4-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]but-2-enal;2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;2-methylidenebutanal
CID 159454778
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid?
The IUPAC name of 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid (CID 158511185) is 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid?
The canonical SMILES for 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid is CCc1c(C)c2c(c(O)c1CCNCCP(=O)(O)O)C(=O)OC2.CCc1c(C)c2c(c(OCC[Si](C)(C)C)c1CCNCCP(=O)(O)O)C(=O)OC2.
What is the InChIKey of 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid?
The InChIKey is HLBONTCQJCSOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO6PSi.C15H22NO6P/c1-6-15-14(2)17-13-27-20(22)18(17)19(26-10-12-29(3,4)5)16(15)7-8-21-9-11-28(23,24)25;1-3-10-9(2)12-8-22-15(18)13(12)14(17)11(10)4-5-16-6-7-23(19,20)21/h21H,6-13H2,1-5H3,(H2,23,24,25);16-17H,3-8H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid?
2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid has a molecular weight of 786.87 g/mol, XLogP of 4.50, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonic acid;2-[2-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]ethylamino]ethylphosphonic acid is sourced from PubChem (CID 158511185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).