diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate

C24H27NO5 — CID 11327312

IUPACdiethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
SMILESCCOC(=O)C(/C=C/c1ccc(NC(C)=O)cc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H27NO5/c1-4-29-22(27)24(23(28)30-5-2,17-20-9-7-6-8-10-20)16-15-19-11-13-21(14-12-19)25-18(3)26/h6-16H,4-5,17H2,1-3H3,(H,25,26)/b16-15+
InChIKeyDGDXDEAYGOMPMY-FOCLMDBBSA-N
MW409.48 g/mol
LogP4.01
Rot. Bonds9

About diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate

diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate (PubChem CID 11327312) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
PubChem CID11327312
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Namediethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
SMILESCCOC(=O)C(/C=C/c1ccc(NC(C)=O)cc1)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C24H27NO5/c1-4-29-22(27)24(23(28)30-5-2,17-20-9-7-6-8-10-20)16-15-19-11-13-21(14-12-19)25-18(3)26/h6-16H,4-5,17H2,1-3H3,(H,25,26)/b16-15+
InChIKeyDGDXDEAYGOMPMY-FOCLMDBBSA-N
XLogP4.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate
CID 102351724
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl (Z)-2,2-difluoro-4-(4-phenylphenyl)but-3-enoate
CID 163210308
diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
CID 11015080
ethyl 2-benzyl-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 71516313
ethyl 2-benzyl-2-fluorobut-3-enoate
CID 71480711
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
ethyl (3Z,5E)-6-(4-acetamidophenyl)-3-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-4-hydroxyhexa-3,5-dienoate
CID 168866692
diethyl 2-benzyl-2-[(2-methylpropan-2-yl)oxy]propanedioate
CID 135197301
ethyl 3-hydroxy-3-methyl-5-phenylpent-4-enoate
CID 66650377

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate?
The IUPAC name of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate (CID 11327312) is diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate is CCOC(=O)C(/C=C/c1ccc(NC(C)=O)cc1)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate?
The InChIKey is DGDXDEAYGOMPMY-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-29-22(27)24(23(28)30-5-2,17-20-9-7-6-8-10-20)16-15-19-11-13-21(14-12-19)25-18(3)26/h6-16H,4-5,17H2,1-3H3,(H,25,26)/b16-15+.
What are the key properties of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate?
diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate has a molecular weight of 409.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate is sourced from PubChem (CID 11327312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).