ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate

C20H22O5 — CID 69110170

IUPACethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
SMILESCCOC(=O)C(=O)C(C)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O5/c1-3-24-20(23)19(22)14(2)18(21)16-9-11-17(12-10-16)25-13-15-7-5-4-6-8-15/h4-12,14,18,21H,3,13H2,1-2H3
InChIKeyXMMFVFWCOZBTEI-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.07
Rot. Bonds8

About ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate

ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate (PubChem CID 69110170) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
PubChem CID69110170
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Nameethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate
SMILESCCOC(=O)C(=O)C(C)C(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22O5/c1-3-24-20(23)19(22)14(2)18(21)16-9-11-17(12-10-16)25-13-15-7-5-4-6-8-15/h4-12,14,18,21H,3,13H2,1-2H3
InChIKeyXMMFVFWCOZBTEI-UHFFFAOYSA-N
XLogP3.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(4-phenylmethoxyphenyl)ethane-1,2-diol
CID 70474392
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
ethyl 2-hydroxy-4-oxo-3-(4-phenylmethoxyphenyl)heptanoate
CID 67374003
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171250179
benzyl N-[(2R)-1-hydroxy-3-methyl-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11750488
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
(1S,2R)-2-(2-phenylethylamino)-1-(4-phenylmethoxyphenyl)propan-1-ol
CID 69303183
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The IUPAC name of ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate (CID 69110170) is ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate is CCOC(=O)C(=O)C(C)C(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
The InChIKey is XMMFVFWCOZBTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-3-24-20(23)19(22)14(2)18(21)16-9-11-17(12-10-16)25-13-15-7-5-4-6-8-15/h4-12,14,18,21H,3,13H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate?
ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate has a molecular weight of 342.39 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-3-methyl-2-oxo-4-(4-phenylmethoxyphenyl)butanoate is sourced from PubChem (CID 69110170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).