diethyl 2-(1,2-diphenylethyl)propanedioate

C21H24O4 — CID 14047005

IUPACdiethyl 2-(1,2-diphenylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O4/c1-3-24-20(22)19(21(23)25-4-2)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyLNCFXLZKPFVTOQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.76
Rot. Bonds8

About diethyl 2-(1,2-diphenylethyl)propanedioate

diethyl 2-(1,2-diphenylethyl)propanedioate (PubChem CID 14047005) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is diethyl 2-(1,2-diphenylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,2-diphenylethyl)propanedioate
PubChem CID14047005
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namediethyl 2-(1,2-diphenylethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24O4/c1-3-24-20(22)19(21(23)25-4-2)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18-19H,3-4,15H2,1-2H3
InChIKeyLNCFXLZKPFVTOQ-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-[(1S,3R)-3-hydroxy-1-phenylpent-4-enyl]propanedioate
CID 132540270
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-(5-methyl-5-nitro-1-phenylhexyl)propanedioate
CID 86177391
diethyl 2-[(E,1S)-5-hydroxy-3-methyl-1-phenylpent-3-enyl]propanedioate
CID 132540269
diethyl (3S)-2-benzyl-3-hydroxybutanedioate
CID 57289528

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,2-diphenylethyl)propanedioate?
The IUPAC name of diethyl 2-(1,2-diphenylethyl)propanedioate (CID 14047005) is diethyl 2-(1,2-diphenylethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1,2-diphenylethyl)propanedioate?
The canonical SMILES for diethyl 2-(1,2-diphenylethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of diethyl 2-(1,2-diphenylethyl)propanedioate?
The InChIKey is LNCFXLZKPFVTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-3-24-20(22)19(21(23)25-4-2)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16/h5-14,18-19H,3-4,15H2,1-2H3.
What are the key properties of diethyl 2-(1,2-diphenylethyl)propanedioate?
diethyl 2-(1,2-diphenylethyl)propanedioate has a molecular weight of 340.42 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,2-diphenylethyl)propanedioate is sourced from PubChem (CID 14047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).