ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate

C16H21O6P — CID 58572810

IUPACethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CP(=O)(OCC)OCC)ccc2o1
InChIInChI=1S/C16H21O6P/c1-4-19-16(17)15-10-13-9-12(7-8-14(13)22-15)11-23(18,20-5-2)21-6-3/h7-10H,4-6,11H2,1-3H3
InChIKeyOVBZZXLPRYKBPE-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.38
Rot. Bonds8

About ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate

ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 58572810) has the molecular formula C16H21O6P and a molecular weight of 340.31 g/mol. Its IUPAC name is ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
PubChem CID58572810
Molecular FormulaC16H21O6P
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Nameethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(CP(=O)(OCC)OCC)ccc2o1
InChIInChI=1S/C16H21O6P/c1-4-19-16(17)15-10-13-9-12(7-8-14(13)22-15)11-23(18,20-5-2)21-6-3/h7-10H,4-6,11H2,1-3H3
InChIKeyOVBZZXLPRYKBPE-UHFFFAOYSA-N
XLogP4.38
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 5-hydroxy-1-benzofuran-2-carboxylate;ethyl 5-methyl-1-benzofuran-2-carboxylate;methane;tribromoborane
CID 158156070
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
2-[4-(diethoxyphosphorylmethyl)phenyl]-5-fluoro-1-benzofuran
CID 14970263
prop-2-enyl 7-(diethoxyphosphorylmethyl)naphthalene-2-carboxylate
CID 168982141
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
CID 12992035
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
5-(diethoxyphosphorylmethyl)-1H-indole-2-carboxylic acid
CID 155170345
ethyl 5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-benzofuran-2-carboxylate
CID 14476291

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate (CID 58572810) is ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(CP(=O)(OCC)OCC)ccc2o1.
What is the InChIKey of ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is OVBZZXLPRYKBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O6P/c1-4-19-16(17)15-10-13-9-12(7-8-14(13)22-15)11-23(18,20-5-2)21-6-3/h7-10H,4-6,11H2,1-3H3.
What are the key properties of ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate?
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 340.31 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 58572810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).