diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate

C26H34O4 — CID 70551045

IUPACdiethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(C)cc1)(CCc1ccc(C)cc1C)C(=O)OCC
InChIInChI=1S/C26H34O4/c1-6-29-24(27)26(25(28)30-7-2,16-14-22-11-8-19(3)9-12-22)17-15-23-13-10-20(4)18-21(23)5/h8-13,18H,6-7,14-17H2,1-5H3
InChIKeyTXLOSDGDAYVOIK-UHFFFAOYSA-N
MW410.55 g/mol
LogP5.29
Rot. Bonds10

About diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate

diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate (PubChem CID 70551045) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate
PubChem CID70551045
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Namediethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(C)cc1)(CCc1ccc(C)cc1C)C(=O)OCC
InChIInChI=1S/C26H34O4/c1-6-29-24(27)26(25(28)30-7-2,16-14-22-11-8-19(3)9-12-22)17-15-23-13-10-20(4)18-21(23)5/h8-13,18H,6-7,14-17H2,1-5H3
InChIKeyTXLOSDGDAYVOIK-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.29
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-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate;2-ethoxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]hexanoic acid
CID 70146121
3-[(3,4-diethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 22184567
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 2-amino-3-(2,4-dimethylphenyl)propanoate
CID 4031511
ethyl 2-[(2,4-dimethylphenyl)methyl-methylamino]acetate
CID 115257415

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate (CID 70551045) is diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate is CCOC(=O)C(CCc1ccc(C)cc1)(CCc1ccc(C)cc1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate?
The InChIKey is TXLOSDGDAYVOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-6-29-24(27)26(25(28)30-7-2,16-14-22-11-8-19(3)9-12-22)17-15-23-13-10-20(4)18-21(23)5/h8-13,18H,6-7,14-17H2,1-5H3.
What are the key properties of diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate?
diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate has a molecular weight of 410.55 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2,4-dimethylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]propanedioate is sourced from PubChem (CID 70551045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).