2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid

C19H28NO6P — CID 67010234

IUPAC2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
SMILESCCC(=CCc1c(O)c2c(c(C)c1CC)COC2=O)CNCCP(=O)(O)O
InChIInChI=1S/C19H28NO6P/c1-4-13(10-20-8-9-27(23,24)25)6-7-15-14(5-2)12(3)16-11-26-19(22)17(16)18(15)21/h6,20-21H,4-5,7-11H2,1-3H3,(H2,23,24,25)
InChIKeyFFBAVADINKIGFK-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.58
Rot. Bonds9

About 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid

2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid (PubChem CID 67010234) has the molecular formula C19H28NO6P and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
PubChem CID67010234
Molecular FormulaC19H28NO6P
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid
SMILESCCC(=CCc1c(O)c2c(c(C)c1CC)COC2=O)CNCCP(=O)(O)O
InChIInChI=1S/C19H28NO6P/c1-4-13(10-20-8-9-27(23,24)25)6-7-15-14(5-2)12(3)16-11-26-19(22)17(16)18(15)21/h6,20-21H,4-5,7-11H2,1-3H3,(H2,23,24,25)
InChIKeyFFBAVADINKIGFK-UHFFFAOYSA-N
XLogP2.58
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid?
The IUPAC name of 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) is 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid is CCC(=CCc1c(O)c2c(c(C)c1CC)COC2=O)CNCCP(=O)(O)O.
What is the InChIKey of 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid?
The InChIKey is FFBAVADINKIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO6P/c1-4-13(10-20-8-9-27(23,24)25)6-7-15-14(5-2)12(3)16-11-26-19(22)17(16)18(15)21/h6,20-21H,4-5,7-11H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid?
2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid has a molecular weight of 397.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]amino]ethylphosphonic acid is sourced from PubChem (CID 67010234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).