ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate

C22H22O5 — CID 66848241

IUPACethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)OC(=O)C(O)=C1Cc1ccccc1
InChIInChI=1S/C22H22O5/c1-2-26-21(25)22(14-13-16-9-5-3-6-10-16)18(19(23)20(24)27-22)15-17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3
InChIKeyMFKXHSSGEWTEKY-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.53
Rot. Bonds7

About ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate

ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate (PubChem CID 66848241) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate
PubChem CID66848241
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Nameethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate
SMILESCCOC(=O)C1(CCc2ccccc2)OC(=O)C(O)=C1Cc1ccccc1
InChIInChI=1S/C22H22O5/c1-2-26-21(25)22(14-13-16-9-5-3-6-10-16)18(19(23)20(24)27-22)15-17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3
InChIKeyMFKXHSSGEWTEKY-UHFFFAOYSA-N
XLogP3.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 122373393
ethyl 2-oxo-3-(2-phenylethyl)oxolane-3-carboxylate
CID 22618821
ethyl 5,5-diphenyl-2-(2-phenylethyl)-1,3-dioxane-2-carboxylate
CID 141017427
ethyl 3-benzyl-2-phenylazirine-2-carboxylate
CID 101479144
ethyl 3-(aminomethyl)-5-(2-phenylethyl)-4H-1,2-oxazole-5-carboxylate;hydrochloride
CID 163398797
ethyl 1-cyclobutyl-4-(2-phenylethyl)piperidine-4-carboxylate
CID 26333828
butylbenzene;ethyl carbamate
CID 175305774
ethyl 3,6-dimethoxy-5-(4-phenylbutyl)-2H-pyrazine-5-carboxylate;propane
CID 143718647
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
benzene;ethyl acetate;3-phenylpropan-1-ol
CID 158644115
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate (CID 66848241) is ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate is CCOC(=O)C1(CCc2ccccc2)OC(=O)C(O)=C1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate?
The InChIKey is MFKXHSSGEWTEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-2-26-21(25)22(14-13-16-9-5-3-6-10-16)18(19(23)20(24)27-22)15-17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3.
What are the key properties of ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate?
ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-4-hydroxy-5-oxo-2-(2-phenylethyl)furan-2-carboxylate is sourced from PubChem (CID 66848241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).