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

C17H23O6P — CID 67011550

IUPAC[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
SMILESCCC(=CCc1c(O)c2c(c(C)c1CC)COC2=O)CP(=O)(O)O
InChIInChI=1S/C17H23O6P/c1-4-11(9-24(20,21)22)6-7-13-12(5-2)10(3)14-8-23-17(19)15(14)16(13)18/h6,18H,4-5,7-9H2,1-3H3,(H2,20,21,22)
InChIKeySYUCQCORKDPUNU-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.99
Rot. Bonds6

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

[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid (PubChem CID 67011550) has the molecular formula C17H23O6P and a molecular weight of 354.34 g/mol. Its IUPAC name is [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid.

Molecular Properties

Compound Name[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
PubChem CID67011550
Molecular FormulaC17H23O6P
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Name[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
SMILESCCC(=CCc1c(O)c2c(c(C)c1CC)COC2=O)CP(=O)(O)O
InChIInChI=1S/C17H23O6P/c1-4-11(9-24(20,21)22)6-7-13-12(5-2)10(3)14-8-23-17(19)15(14)16(13)18/h6,18H,4-5,7-9H2,1-3H3,(H2,20,21,22)
InChIKeySYUCQCORKDPUNU-UHFFFAOYSA-N
XLogP2.99
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid?
The IUPAC name of [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid (CID 67011550) is [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid.
What is the SMILES notation for [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid?
The canonical SMILES for [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid is CCC(=CCc1c(O)c2c(c(C)c1CC)COC2=O)CP(=O)(O)O.
What is the InChIKey of [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid?
The InChIKey is SYUCQCORKDPUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O6P/c1-4-11(9-24(20,21)22)6-7-13-12(5-2)10(3)14-8-23-17(19)15(14)16(13)18/h6,18H,4-5,7-9H2,1-3H3,(H2,20,21,22).
What are the key properties of [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid?
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid has a molecular weight of 354.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid is sourced from PubChem (CID 67011550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).