ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate

C13H21O6P — CID 12992035

IUPACethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(C)P(=O)(OCC)OCC)o1
InChIInChI=1S/C13H21O6P/c1-5-16-13(14)12-9-8-11(19-12)10(4)20(15,17-6-2)18-7-3/h8-10H,5-7H2,1-4H3
InChIKeyYSFDBIPQENOFMM-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.78
Rot. Bonds8

About ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate

ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate (PubChem CID 12992035) has the molecular formula C13H21O6P and a molecular weight of 304.28 g/mol. Its IUPAC name is ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
PubChem CID12992035
Molecular FormulaC13H21O6P
Molecular Weight304.28 g/mol
Exact Mass304.11
IUPAC Nameethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(C(C)P(=O)(OCC)OCC)o1
InChIInChI=1S/C13H21O6P/c1-5-16-13(14)12-9-8-11(19-12)10(4)20(15,17-6-2)18-7-3/h8-10H,5-7H2,1-4H3
InChIKeyYSFDBIPQENOFMM-UHFFFAOYSA-N
XLogP3.78
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate (CID 12992035) is ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate is CCOC(=O)c1ccc(C(C)P(=O)(OCC)OCC)o1.
What is the InChIKey of ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate?
The InChIKey is YSFDBIPQENOFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O6P/c1-5-16-13(14)12-9-8-11(19-12)10(4)20(15,17-6-2)18-7-3/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate?
ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate has a molecular weight of 304.28 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-diethoxyphosphorylethyl)furan-2-carboxylate is sourced from PubChem (CID 12992035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).