diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate

C19H25NO5 — CID 102185149

IUPACdiethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C(/C)c1ccccc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-5-24-17(22)19(20-15(4)21,18(23)25-6-2)13-12-14(3)16-10-8-7-9-11-16/h7-12H,5-6,13H2,1-4H3,(H,20,21)/b14-12-
InChIKeyACSJYKFFPNHDIF-OWBHPGMISA-N
MW347.41 g/mol
LogP2.48
Rot. Bonds8

About diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate

diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate (PubChem CID 102185149) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
PubChem CID102185149
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namediethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C(/C)c1ccccc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C19H25NO5/c1-5-24-17(22)19(20-15(4)21,18(23)25-6-2)13-12-14(3)16-10-8-7-9-11-16/h7-12H,5-6,13H2,1-4H3,(H,20,21)/b14-12-
InChIKeyACSJYKFFPNHDIF-OWBHPGMISA-N
XLogP2.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.48
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate (CID 102185149) is diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate is CCOC(=O)C(C/C=C(/C)c1ccccc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate?
The InChIKey is ACSJYKFFPNHDIF-OWBHPGMISA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-24-17(22)19(20-15(4)21,18(23)25-6-2)13-12-14(3)16-10-8-7-9-11-16/h7-12H,5-6,13H2,1-4H3,(H,20,21)/b14-12-.
What are the key properties of diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate?
diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate has a molecular weight of 347.41 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(Z)-3-phenylbut-2-enyl]propanedioate is sourced from PubChem (CID 102185149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).