diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate

C28H30N2O8 — CID 138392491

IUPACdiethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)C(C(C)=O)=C(C(C)=O)C(NC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C28H30N2O8/c1-5-37-27(35)23(29-25(33)19-13-9-7-10-14-19)21(17(3)31)22(18(4)32)24(28(36)38-6-2)30-26(34)20-15-11-8-12-16-20/h7-16,23-24H,5-6H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyXEFVFFFVNYGWCA-UHFFFAOYSA-N
MW522.55 g/mol
LogP2.18
Rot. Bonds12

About diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate

diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate (PubChem CID 138392491) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate.

Molecular Properties

Compound Namediethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
PubChem CID138392491
Molecular FormulaC28H30N2O8
Molecular Weight522.55 g/mol
Exact Mass522.20
IUPAC Namediethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)C(C(C)=O)=C(C(C)=O)C(NC(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C28H30N2O8/c1-5-37-27(35)23(29-25(33)19-13-9-7-10-14-19)21(17(3)31)22(18(4)32)24(28(36)38-6-2)30-26(34)20-15-11-8-12-16-20/h7-16,23-24H,5-6H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyXEFVFFFVNYGWCA-UHFFFAOYSA-N
XLogP2.18
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-(2-benzoylhydrazinyl)propanoate
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propyl 2-benzamidopropanoate
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ethyl 3-benzamido-2-oxo-3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate?
The IUPAC name of diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate (CID 138392491) is diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate.
What is the SMILES notation for diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate?
The canonical SMILES for diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate is CCOC(=O)C(NC(=O)c1ccccc1)C(C(C)=O)=C(C(C)=O)C(NC(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate?
The InChIKey is XEFVFFFVNYGWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-5-37-27(35)23(29-25(33)19-13-9-7-10-14-19)21(17(3)31)22(18(4)32)24(28(36)38-6-2)30-26(34)20-15-11-8-12-16-20/h7-16,23-24H,5-6H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate?
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate has a molecular weight of 522.55 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate is sourced from PubChem (CID 138392491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).