diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate

C21H22O6 — CID 102469716

IUPACdiethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1C#CC(O)c1ccco1)C(=O)OCC
InChIInChI=1S/C21H22O6/c1-3-25-20(23)17(21(24)26-4-2)14-16-9-6-5-8-15(16)11-12-18(22)19-10-7-13-27-19/h5-10,13,17-18,22H,3-4,14H2,1-2H3
InChIKeyMXQONPZNYGYGRA-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.65
Rot. Bonds7

About diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate

diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate (PubChem CID 102469716) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate
PubChem CID102469716
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Namediethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccccc1C#CC(O)c1ccco1)C(=O)OCC
InChIInChI=1S/C21H22O6/c1-3-25-20(23)17(21(24)26-4-2)14-16-9-6-5-8-15(16)11-12-18(22)19-10-7-13-27-19/h5-10,13,17-18,22H,3-4,14H2,1-2H3
InChIKeyMXQONPZNYGYGRA-UHFFFAOYSA-N
XLogP2.65
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]propanedioate
CID 57409375
diethyl 2-[[2-(3-acetyloxyprop-1-ynyl)phenyl]methyl]propanedioate
CID 102380718
1,4-bis(furan-2-yl)but-2-yne-1,4-diol
CID 565624
diethyl 2-[(2-nitrosophenyl)methyl]propanedioate
CID 88989270
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
methyl (4R)-4-(furan-2-yl)-4-hydroxybut-2-ynoate
CID 102087738
ethyl 2-amino-3-(furan-2-yl)propanoate
CID 22608494
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl 2-(furan-2-yl)-3-nitropropanoate
CID 101230332
ethyl 2-[1-(furan-2-yl)ethylamino]propanoate
CID 61498285
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate (CID 102469716) is diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate is CCOC(=O)C(Cc1ccccc1C#CC(O)c1ccco1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate?
The InChIKey is MXQONPZNYGYGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-3-25-20(23)17(21(24)26-4-2)14-16-9-6-5-8-15(16)11-12-18(22)19-10-7-13-27-19/h5-10,13,17-18,22H,3-4,14H2,1-2H3.
What are the key properties of diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate?
diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate has a molecular weight of 370.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[3-(furan-2-yl)-3-hydroxyprop-1-ynyl]phenyl]methyl]propanedioate is sourced from PubChem (CID 102469716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).