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

C19H25NO7 — CID 11132648

IUPACdiethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(=O)CC)C(=O)OCC
InChIInChI=1S/C19H25NO7/c1-5-16(22)20-19(17(23)26-6-2,18(24)27-7-3)12-15(21)13-9-8-10-14(11-13)25-4/h8-11H,5-7,12H2,1-4H3,(H,20,22)
InChIKeyATLCNGWYSUPYDX-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.66
Rot. Bonds10

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

diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate (PubChem CID 11132648) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate
PubChem CID11132648
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Namediethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate
SMILESCCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(=O)CC)C(=O)OCC
InChIInChI=1S/C19H25NO7/c1-5-16(22)20-19(17(23)26-6-2,18(24)27-7-3)12-15(21)13-9-8-10-14(11-13)25-4/h8-11H,5-7,12H2,1-4H3,(H,20,22)
InChIKeyATLCNGWYSUPYDX-UHFFFAOYSA-N
XLogP1.66
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.66
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-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate?
The IUPAC name of diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate (CID 11132648) is diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate.
What is the SMILES notation for diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate?
The canonical SMILES for diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate is CCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(=O)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate?
The InChIKey is ATLCNGWYSUPYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-5-16(22)20-19(17(23)26-6-2,18(24)27-7-3)12-15(21)13-9-8-10-14(11-13)25-4/h8-11H,5-7,12H2,1-4H3,(H,20,22).
What are the key properties of diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate?
diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate has a molecular weight of 379.41 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(3-methoxyphenyl)-2-oxoethyl]-2-(propanoylamino)propanedioate is sourced from PubChem (CID 11132648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).