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

C17H23O6P — CID 72563637

IUPAC[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid
SMILESCCc1c(C)c2c(c(O)c1CC=C(C)CP(=O)(O)OC)C(=O)OC2
InChIInChI=1S/C17H23O6P/c1-5-12-11(3)14-8-23-17(19)15(14)16(18)13(12)7-6-10(2)9-24(20,21)22-4/h6,18H,5,7-9H2,1-4H3,(H,20,21)
InChIKeyNXJVNKNXYZBDQT-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.25
Rot. Bonds6

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

[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid (PubChem CID 72563637) has the molecular formula C17H23O6P and a molecular weight of 354.34 g/mol. Its IUPAC name is [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid
PubChem CID72563637
Molecular FormulaC17H23O6P
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Name[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid
SMILESCCc1c(C)c2c(c(O)c1CC=C(C)CP(=O)(O)OC)C(=O)OC2
InChIInChI=1S/C17H23O6P/c1-5-12-11(3)14-8-23-17(19)15(14)16(18)13(12)7-6-10(2)9-24(20,21)22-4/h6,18H,5,7-9H2,1-4H3,(H,20,21)
InChIKeyNXJVNKNXYZBDQT-UHFFFAOYSA-N
XLogP3.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-dimethoxyphosphoryl-3-methylbut-2-enyl)-5-ethyl-7-hydroxy-4-methyl-3H-2-benzofuran-1-one
CID 86610204
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
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
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
CID 142962725
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
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
(E)-2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enal;ethyl thiohypoiodite
CID 143041225
[4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enoxy]methyl-propan-2-yloxyphosphinic acid
CID 76543651
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941

Frequently Asked Questions

What is the IUPAC name of [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid?
The IUPAC name of [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid (CID 72563637) is [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid.
What is the SMILES notation for [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid?
The canonical SMILES for [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid is CCc1c(C)c2c(c(O)c1CC=C(C)CP(=O)(O)OC)C(=O)OC2.
What is the InChIKey of [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid?
The InChIKey is NXJVNKNXYZBDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O6P/c1-5-12-11(3)14-8-23-17(19)15(14)16(18)13(12)7-6-10(2)9-24(20,21)22-4/h6,18H,5,7-9H2,1-4H3,(H,20,21).
What are the key properties of [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid?
[4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid has a molecular weight of 354.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylbut-2-enyl]-methoxyphosphinic acid is sourced from PubChem (CID 72563637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).