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

C15H22NO5P — CID 143041203

IUPAC2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid
SMILESCCc1c(C)c2c(c(O)c1CCNCCP(O)O)C(=O)OC2
InChIInChI=1S/C15H22NO5P/c1-3-10-9(2)12-8-21-15(18)13(12)14(17)11(10)4-5-16-6-7-22(19)20/h16-17,19-20H,3-8H2,1-2H3
InChIKeyQPQVKSQNWXKASP-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.36
Rot. Bonds7

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

2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid (PubChem CID 143041203) has the molecular formula C15H22NO5P and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid.

Molecular Properties

Compound Name2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid
PubChem CID143041203
Molecular FormulaC15H22NO5P
Molecular Weight327.32 g/mol
Exact Mass327.12
IUPAC Name2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid
SMILESCCc1c(C)c2c(c(O)c1CCNCCP(O)O)C(=O)OC2
InChIInChI=1S/C15H22NO5P/c1-3-10-9(2)12-8-21-15(18)13(12)14(17)11(10)4-5-16-6-7-22(19)20/h16-17,19-20H,3-8H2,1-2H3
InChIKeyQPQVKSQNWXKASP-UHFFFAOYSA-N
XLogP1.36
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
CID 142962725
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550
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
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
(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
CID 143041225
6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 86610204
[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid
CID 72563637
(2S)-4-(4,6-dihydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbutanoic acid
CID 45481542
5,7-dihydroxy-6-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 156582406
(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate
CID 167079664
ethane;2-[[5-[(E)-3-[[2-[ethoxy(methoxy)phosphanyl]ethylamino]methyl]pent-2-enyl]-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]ethyl thiohypoiodite
CID 143041182

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]ethylphosphonous acid?
The IUPAC name of 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid (CID 143041203) is 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid.
What is the SMILES notation for 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid?
The canonical SMILES for 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid is CCc1c(C)c2c(c(O)c1CCNCCP(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]ethylphosphonous acid?
The InChIKey is QPQVKSQNWXKASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO5P/c1-3-10-9(2)12-8-21-15(18)13(12)14(17)11(10)4-5-16-6-7-22(19)20/h16-17,19-20H,3-8H2,1-2H3.
What are the key properties of 2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid?
2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid has a molecular weight of 327.32 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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]ethylphosphonous acid is sourced from PubChem (CID 143041203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).