[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid

C18H25O6P — CID 142962725

IUPAC[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
SMILESCCc1c(C)c2c(c(O)c1C/C=C(\C)CCOCP(O)O)C(=O)OC2
InChIInChI=1S/C18H25O6P/c1-4-13-12(3)15-9-24-18(20)16(15)17(19)14(13)6-5-11(2)7-8-23-10-25(21)22/h5,19,21-22H,4,6-10H2,1-3H3/b11-5+
InChIKeyMVIWBOIUYAXTBE-VZUCSPMQSA-N
MW368.37 g/mol
LogP3.08
Rot. Bonds8

About [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid

[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid (PubChem CID 142962725) has the molecular formula C18H25O6P and a molecular weight of 368.37 g/mol. Its IUPAC name is [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid.

Molecular Properties

Compound Name[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
PubChem CID142962725
Molecular FormulaC18H25O6P
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid
SMILESCCc1c(C)c2c(c(O)c1C/C=C(\C)CCOCP(O)O)C(=O)OC2
InChIInChI=1S/C18H25O6P/c1-4-13-12(3)15-9-24-18(20)16(15)17(19)14(13)6-5-11(2)7-8-23-10-25(21)22/h5,19,21-22H,4,6-10H2,1-3H3/b11-5+
InChIKeyMVIWBOIUYAXTBE-VZUCSPMQSA-N
XLogP3.08
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Launch Full Analysis

Related Compounds

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
(E)-6-(4-hydroxy-7-methyl-3-oxo-6-pent-2-ynyl-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67046523
(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-[6-ethyl-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-2-methylbut-2-enyl]phosphanium
CID 163917628
[2-ethyl-4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)but-2-enyl]phosphonic acid
CID 67011550
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
2-[2-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethylamino]ethylphosphonous acid
CID 143041203
zinc bis((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate)
CID 11411441
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
methyl (E)-6-(4-cyano-6-ethyl-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 86749561
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

Frequently Asked Questions

What is the IUPAC name of [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid?
The IUPAC name of [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid (CID 142962725) is [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid.
What is the SMILES notation for [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid?
The canonical SMILES for [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid is CCc1c(C)c2c(c(O)c1C/C=C(\C)CCOCP(O)O)C(=O)OC2.
What is the InChIKey of [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid?
The InChIKey is MVIWBOIUYAXTBE-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H25O6P/c1-4-13-12(3)15-9-24-18(20)16(15)17(19)14(13)6-5-11(2)7-8-23-10-25(21)22/h5,19,21-22H,4,6-10H2,1-3H3/b11-5+.
What are the key properties of [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid?
[(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid has a molecular weight of 368.37 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3-methylpent-3-enoxy]methylphosphonous acid is sourced from PubChem (CID 142962725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).