diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate

C18H23NO7 — CID 11111301

IUPACdiethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H23NO7/c1-5-25-16(22)18(19-12(3)20,17(23)26-6-2)11-15(21)13-8-7-9-14(10-13)24-4/h7-10H,5-6,11H2,1-4H3,(H,19,20)
InChIKeyPZULEKIYLSMERE-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.27
Rot. Bonds9

About diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate

diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate (PubChem CID 11111301) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
PubChem CID11111301
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Namediethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C18H23NO7/c1-5-25-16(22)18(19-12(3)20,17(23)26-6-2)11-15(21)13-8-7-9-14(10-13)24-4/h7-10H,5-6,11H2,1-4H3,(H,19,20)
InChIKeyPZULEKIYLSMERE-UHFFFAOYSA-N
XLogP1.27
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate (CID 11111301) is diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate is CCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
The InChIKey is PZULEKIYLSMERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO7/c1-5-25-16(22)18(19-12(3)20,17(23)26-6-2)11-15(21)13-8-7-9-14(10-13)24-4/h7-10H,5-6,11H2,1-4H3,(H,19,20).
What are the key properties of diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate?
diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate has a molecular weight of 365.38 g/mol, XLogP of 1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(3-methoxyphenyl)-2-oxoethyl]propanedioate is sourced from PubChem (CID 11111301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).