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

C23H26O6 — CID 97304069

IUPACdiethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C23H26O6/c1-4-28-22(25)21(23(26)29-5-2)19(16-11-13-18(27-3)14-12-16)15-20(24)17-9-7-6-8-10-17/h6-14,19,21H,4-5,15H2,1-3H3/t19-/m0/s1
InChIKeyJDAIVLFIGNHSJE-IBGZPJMESA-N
MW398.46 g/mol
LogP3.79
Rot. Bonds10

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

diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate (PubChem CID 97304069) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
PubChem CID97304069
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Namediethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C23H26O6/c1-4-28-22(25)21(23(26)29-5-2)19(16-11-13-18(27-3)14-12-16)15-20(24)17-9-7-6-8-10-17/h6-14,19,21H,4-5,15H2,1-3H3/t19-/m0/s1
InChIKeyJDAIVLFIGNHSJE-IBGZPJMESA-N
XLogP3.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
CID 11686458
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
diethyl 2-[(1R)-1,3-bis(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 101413948
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate (CID 97304069) is diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate?
The InChIKey is JDAIVLFIGNHSJE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26O6/c1-4-28-22(25)21(23(26)29-5-2)19(16-11-13-18(27-3)14-12-16)15-20(24)17-9-7-6-8-10-17/h6-14,19,21H,4-5,15H2,1-3H3/t19-/m0/s1.
What are the key properties of diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate?
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate has a molecular weight of 398.46 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate is sourced from PubChem (CID 97304069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).