ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate

C20H18O5 — CID 122373393

IUPACethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C20H18O5/c1-2-24-19(23)20(13-14-9-5-3-6-10-14)16(17(21)18(22)25-20)15-11-7-4-8-12-15/h3-12,21H,2,13H2,1H3
InChIKeyRKSXNLUALPVGEZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate

ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate (PubChem CID 122373393) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
PubChem CID122373393
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Nameethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C20H18O5/c1-2-24-19(23)20(13-14-9-5-3-6-10-14)16(17(21)18(22)25-20)15-11-7-4-8-12-15/h3-12,21H,2,13H2,1H3
InChIKeyRKSXNLUALPVGEZ-UHFFFAOYSA-N
XLogP3.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 170989065
ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate
CID 66848241
ethyl 4-hydroxy-3-(4-methoxyphenyl)-2-(2-methylpentyl)-5-oxofuran-2-carboxylate
CID 171346378
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
CID 156581628
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-[(3-phenylphenyl)methyl]cyclopent-3-ene-1-carboxylate
CID 171504806
ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate
CID 102153146
ethyl (1R,5S,6R)-6-benzyl-2-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylate
CID 134952666
ethyl 8-benzyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59218761
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 163056540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
The IUPAC name of ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate (CID 122373393) is ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate is CCOC(=O)C1(Cc2ccccc2)OC(=O)C(O)=C1c1ccccc1.
What is the InChIKey of ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
The InChIKey is RKSXNLUALPVGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-2-24-19(23)20(13-14-9-5-3-6-10-14)16(17(21)18(22)25-20)15-11-7-4-8-12-15/h3-12,21H,2,13H2,1H3.
What are the key properties of ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate?
ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate is sourced from PubChem (CID 122373393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).