diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate

C23H28O5 — CID 66648766

IUPACdiethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
SMILESCCOC(=O)C(Cc1ccccc1)C(O)(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H28O5/c1-3-27-21(24)20(17-19-13-9-6-10-14-19)23(26,22(25)28-4-2)16-15-18-11-7-5-8-12-18/h5-14,20,26H,3-4,15-17H2,1-2H3
InChIKeyHMGRJQSQXFOGRO-UHFFFAOYSA-N
MW384.47 g/mol
LogP3.34
Rot. Bonds10

About diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate

diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate (PubChem CID 66648766) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate.

Molecular Properties

Compound Namediethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
PubChem CID66648766
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Namediethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate
SMILESCCOC(=O)C(Cc1ccccc1)C(O)(CCc1ccccc1)C(=O)OCC
InChIInChI=1S/C23H28O5/c1-3-27-21(24)20(17-19-13-9-6-10-14-19)23(26,22(25)28-4-2)16-15-18-11-7-5-8-12-18/h5-14,20,26H,3-4,15-17H2,1-2H3
InChIKeyHMGRJQSQXFOGRO-UHFFFAOYSA-N
XLogP3.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
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ethyl 2-benzyl-3,3-difluoro-3-trimethylsilylpropanoate
CID 102368601
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
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ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
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(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
triethyl 1-hydroxy-2-(9-phenylnonoxy)ethane-1,1,2-tricarboxylate
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ethyl 2-hydroxy-4-methyl-3-phenyl-2-propylpentanoate
CID 83051907
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
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2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343

Frequently Asked Questions

What is the IUPAC name of diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate?
The IUPAC name of diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate (CID 66648766) is diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate.
What is the SMILES notation for diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate?
The canonical SMILES for diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate is CCOC(=O)C(Cc1ccccc1)C(O)(CCc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate?
The InChIKey is HMGRJQSQXFOGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-27-21(24)20(17-19-13-9-6-10-14-19)23(26,22(25)28-4-2)16-15-18-11-7-5-8-12-18/h5-14,20,26H,3-4,15-17H2,1-2H3.
What are the key properties of diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate?
diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate has a molecular weight of 384.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzyl-2-hydroxy-2-(2-phenylethyl)butanedioate is sourced from PubChem (CID 66648766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).