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

C23H26O5 — CID 12963000

IUPACdiethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C23H26O5/c1-4-27-22(25)21(23(26)28-5-2)19(17-13-11-16(3)12-14-17)15-20(24)18-9-7-6-8-10-18/h6-14,19,21H,4-5,15H2,1-3H3
InChIKeyUEDDHKCPEHFQOO-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.09
Rot. Bonds9

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

diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 12963000) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID12963000
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Namediethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C23H26O5/c1-4-27-22(25)21(23(26)28-5-2)19(17-13-11-16(3)12-14-17)15-20(24)18-9-7-6-8-10-18/h6-14,19,21H,4-5,15H2,1-3H3
InChIKeyUEDDHKCPEHFQOO-UHFFFAOYSA-N
XLogP4.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.09
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-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 12963000) is diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is UEDDHKCPEHFQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-4-27-22(25)21(23(26)28-5-2)19(17-13-11-16(3)12-14-17)15-20(24)18-9-7-6-8-10-18/h6-14,19,21H,4-5,15H2,1-3H3.
What are the key properties of diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 382.46 g/mol, XLogP of 4.09, 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-methylphenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 12963000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).