dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate

C28H28O5 — CID 102029136

IUPACdibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
SMILESCC(=O)C[C@@H](c1ccc(C)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28O5/c1-20-13-15-24(16-14-20)25(17-21(2)29)26(27(30)32-18-22-9-5-3-6-10-22)28(31)33-19-23-11-7-4-8-12-23/h3-16,25-26H,17-19H2,1-2H3/t25-/m0/s1
InChIKeyLDBMPMIHWYLWQO-VWLOTQADSA-N
MW444.53 g/mol
LogP5.16
Rot. Bonds10

About dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate

dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate (PubChem CID 102029136) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
PubChem CID102029136
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Namedibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
SMILESCC(=O)C[C@@H](c1ccc(C)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H28O5/c1-20-13-15-24(16-14-20)25(17-21(2)29)26(27(30)32-18-22-9-5-3-6-10-22)28(31)33-19-23-11-7-4-8-12-23/h3-16,25-26H,17-19H2,1-2H3/t25-/m0/s1
InChIKeyLDBMPMIHWYLWQO-VWLOTQADSA-N
XLogP5.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
CID 101238187
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
benzyl (2R)-2-benzoyl-4-oxopentanoate
CID 124636455
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
CID 135055647
dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
CID 102418765
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl N-(3-acetyl-4-oxo-2-phenylpentyl)carbamate
CID 102285138
benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
CID 18370641
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate (CID 102029136) is dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate is CC(=O)C[C@@H](c1ccc(C)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate?
The InChIKey is LDBMPMIHWYLWQO-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28O5/c1-20-13-15-24(16-14-20)25(17-21(2)29)26(27(30)32-18-22-9-5-3-6-10-22)28(31)33-19-23-11-7-4-8-12-23/h3-16,25-26H,17-19H2,1-2H3/t25-/m0/s1.
What are the key properties of dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate?
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate has a molecular weight of 444.53 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate is sourced from PubChem (CID 102029136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).