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'}

Analyze diethyl 2-(1,2-diphenylethyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).