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

C17H23O7P — CID 142774761

IUPAC[3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid
SMILESCCC(=CCc1c(O)c2c(c(C)c1OC)COC2=O)CCP(=O)(O)O
InChIInChI=1S/C17H23O7P/c1-4-11(7-8-25(20,21)22)5-6-12-15(18)14-13(9-24-17(14)19)10(2)16(12)23-3/h5,18H,4,6-9H2,1-3H3,(H2,20,21,22)
InChIKeyKMZOPTFCDZKHOC-UHFFFAOYSA-N
MW370.34 g/mol
LogP2.83
Rot. Bonds7

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

[3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid (PubChem CID 142774761) has the molecular formula C17H23O7P and a molecular weight of 370.34 g/mol. Its IUPAC name is [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid
PubChem CID142774761
Molecular FormulaC17H23O7P
Molecular Weight370.34 g/mol
Exact Mass370.12
IUPAC Name[3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid
SMILESCCC(=CCc1c(O)c2c(c(C)c1OC)COC2=O)CCP(=O)(O)O
InChIInChI=1S/C17H23O7P/c1-4-11(7-8-25(20,21)22)5-6-12-15(18)14-13(9-24-17(14)19)10(2)16(12)23-3/h5,18H,4,6-9H2,1-3H3,(H2,20,21,22)
InChIKeyKMZOPTFCDZKHOC-UHFFFAOYSA-N
XLogP2.83
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 52.83
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid?
The IUPAC name of [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid (CID 142774761) is [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid.
What is the SMILES notation for [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid?
The canonical SMILES for [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid is CCC(=CCc1c(O)c2c(c(C)c1OC)COC2=O)CCP(=O)(O)O.
What is the InChIKey of [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid?
The InChIKey is KMZOPTFCDZKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O7P/c1-4-11(7-8-25(20,21)22)5-6-12-15(18)14-13(9-24-17(14)19)10(2)16(12)23-3/h5,18H,4,6-9H2,1-3H3,(H2,20,21,22).
What are the key properties of [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid?
[3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid has a molecular weight of 370.34 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-5-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)pent-3-enyl]phosphonic acid is sourced from PubChem (CID 142774761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).