diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate

C22H23ClO5 — CID 11373047

IUPACdiethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClO5/c1-3-27-21(25)20(22(26)28-4-2)18(15-10-12-17(23)13-11-15)14-19(24)16-8-6-5-7-9-16/h5-13,18,20H,3-4,14H2,1-2H3
InChIKeyZFMAUBPWSKIYBL-UHFFFAOYSA-N
MW402.87 g/mol
LogP4.44
Rot. Bonds9

About diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate

diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 11373047) has the molecular formula C22H23ClO5 and a molecular weight of 402.87 g/mol. Its IUPAC name is diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID11373047
Molecular FormulaC22H23ClO5
Molecular Weight402.87 g/mol
Exact Mass402.12
IUPAC Namediethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClO5/c1-3-27-21(25)20(22(26)28-4-2)18(15-10-12-17(23)13-11-15)14-19(24)16-8-6-5-7-9-16/h5-13,18,20H,3-4,14H2,1-2H3
InChIKeyZFMAUBPWSKIYBL-UHFFFAOYSA-N
XLogP4.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.87
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 11373047) is diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is ZFMAUBPWSKIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO5/c1-3-27-21(25)20(22(26)28-4-2)18(15-10-12-17(23)13-11-15)14-19(24)16-8-6-5-7-9-16/h5-13,18,20H,3-4,14H2,1-2H3.
What are the key properties of diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 402.87 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 11373047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).