diethyl 2-(1-benzofuran-6-yl)propanedioate

C15H16O5 — CID 166892758

IUPACdiethyl 2-(1-benzofuran-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2ccoc2c1
InChIInChI=1S/C15H16O5/c1-3-18-14(16)13(15(17)19-4-2)11-6-5-10-7-8-20-12(10)9-11/h5-9,13H,3-4H2,1-2H3
InChIKeyQWRSHQJRSSXEJN-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.64
Rot. Bonds5

About diethyl 2-(1-benzofuran-6-yl)propanedioate

diethyl 2-(1-benzofuran-6-yl)propanedioate (PubChem CID 166892758) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is diethyl 2-(1-benzofuran-6-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-benzofuran-6-yl)propanedioate
PubChem CID166892758
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Namediethyl 2-(1-benzofuran-6-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc2ccoc2c1
InChIInChI=1S/C15H16O5/c1-3-18-14(16)13(15(17)19-4-2)11-6-5-10-7-8-20-12(10)9-11/h5-9,13H,3-4H2,1-2H3
InChIKeyQWRSHQJRSSXEJN-UHFFFAOYSA-N
XLogP2.64
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-benzofuran-6-yl)-3-[methyl-[(1R)-1-phenylethyl]amino]propanoate
CID 163785752
diethyl 2-(2-methylquinolin-7-yl)propanedioate
CID 70984111
diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-3-oxopropanoic acid
CID 139774449
sodium 4-(1,3-diethoxy-1,3-dioxopropan-2-yl)phenolate
CID 139263957
diethyl 2-(3-iodophenyl)propanedioate
CID 135193492
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107779061
1-benzofuran-6-ol;ethyl formate
CID 159583080
diethyl 2-[3-amino-4-(trifluoromethyl)phenyl]propanedioate
CID 121265745
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
2-(1-benzofuran-6-yl)-3-methylbutanenitrile
CID 54066355

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-benzofuran-6-yl)propanedioate?
The IUPAC name of diethyl 2-(1-benzofuran-6-yl)propanedioate (CID 166892758) is diethyl 2-(1-benzofuran-6-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-benzofuran-6-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-benzofuran-6-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc2ccoc2c1.
What is the InChIKey of diethyl 2-(1-benzofuran-6-yl)propanedioate?
The InChIKey is QWRSHQJRSSXEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-3-18-14(16)13(15(17)19-4-2)11-6-5-10-7-8-20-12(10)9-11/h5-9,13H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(1-benzofuran-6-yl)propanedioate?
diethyl 2-(1-benzofuran-6-yl)propanedioate has a molecular weight of 276.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-benzofuran-6-yl)propanedioate is sourced from PubChem (CID 166892758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).