diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate

C25H29NO6 — CID 102351724

IUPACdiethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(/C=C/c1ccc(NC(C)=O)cc1)(Cc1cccc(OC)c1)C(=O)OCC
InChIInChI=1S/C25H29NO6/c1-5-31-23(28)25(24(29)32-6-2,17-20-8-7-9-22(16-20)30-4)15-14-19-10-12-21(13-11-19)26-18(3)27/h7-16H,5-6,17H2,1-4H3,(H,26,27)/b15-14+
InChIKeyJVUHGVONYLLGPE-CCEZHUSRSA-N
MW439.51 g/mol
LogP4.02
Rot. Bonds10

About diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate

diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate (PubChem CID 102351724) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate
PubChem CID102351724
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namediethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate
SMILESCCOC(=O)C(/C=C/c1ccc(NC(C)=O)cc1)(Cc1cccc(OC)c1)C(=O)OCC
InChIInChI=1S/C25H29NO6/c1-5-31-23(28)25(24(29)32-6-2,17-20-8-7-9-22(16-20)30-4)15-14-19-10-12-21(13-11-19)26-18(3)27/h7-16H,5-6,17H2,1-4H3,(H,26,27)/b15-14+
InChIKeyJVUHGVONYLLGPE-CCEZHUSRSA-N
XLogP4.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
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-[(E)-2-(4-acetamidophenyl)ethenyl]-2-benzylpropanedioate
CID 11327312
diethyl 2-benzyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]propanedioate
CID 11451869
ethyl (E)-3-[4-[3-(3-methoxyphenyl)propanoylamino]phenyl]prop-2-enoate
CID 34481370
N-(4-acetamidophenyl)-2-[ethyl-[(3-methoxyphenyl)methyl]amino]acetamide
CID 8779580
(3-methoxyphenyl)methyl N-(4-aminophenyl)carbamate
CID 43469136
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 2-[4-[(3-methoxyphenyl)methylcarbamoylamino]phenoxy]acetate
CID 99783925
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
ethyl 3-amino-4-(3-methoxyphenyl)-2,2-dimethylbutanoate
CID 10934376
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543449
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate (CID 102351724) is diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate is CCOC(=O)C(/C=C/c1ccc(NC(C)=O)cc1)(Cc1cccc(OC)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate?
The InChIKey is JVUHGVONYLLGPE-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H29NO6/c1-5-31-23(28)25(24(29)32-6-2,17-20-8-7-9-22(16-20)30-4)15-14-19-10-12-21(13-11-19)26-18(3)27/h7-16H,5-6,17H2,1-4H3,(H,26,27)/b15-14+.
What are the key properties of diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate?
diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate has a molecular weight of 439.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-(4-acetamidophenyl)ethenyl]-2-[(3-methoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 102351724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).