diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate

C23H25NO6 — CID 69428762

IUPACdiethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(-c2ccccc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H25NO6/c1-4-29-21(27)23(24-16(3)25,22(28)30-5-2)15-20(26)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14H,4-5,15H2,1-3H3,(H,24,25)
InChIKeyROKIPHCYGHOACD-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.93
Rot. Bonds9

About diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate

diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate (PubChem CID 69428762) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate
PubChem CID69428762
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namediethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(-c2ccccc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C23H25NO6/c1-4-29-21(27)23(24-16(3)25,22(28)30-5-2)15-20(26)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14H,4-5,15H2,1-3H3,(H,24,25)
InChIKeyROKIPHCYGHOACD-UHFFFAOYSA-N
XLogP2.93
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate (CID 69428762) is diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate is CCOC(=O)C(CC(=O)c1ccc(-c2ccccc2)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate?
The InChIKey is ROKIPHCYGHOACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-29-21(27)23(24-16(3)25,22(28)30-5-2)15-20(26)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h6-14H,4-5,15H2,1-3H3,(H,24,25).
What are the key properties of diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate?
diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate has a molecular weight of 411.45 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-oxo-2-(4-phenylphenyl)ethyl]propanedioate is sourced from PubChem (CID 69428762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).