diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate

C16H18ClNO6 — CID 23201563

IUPACdiethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(Cl)cc1)(NC=O)C(=O)OCC
InChIInChI=1S/C16H18ClNO6/c1-3-23-14(21)16(18-10-19,15(22)24-4-2)9-13(20)11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyVHPIQEOGDDPTCO-UHFFFAOYSA-N
MW355.77 g/mol
LogP1.52
Rot. Bonds9

About diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate

diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate (PubChem CID 23201563) has the molecular formula C16H18ClNO6 and a molecular weight of 355.77 g/mol. Its IUPAC name is diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate
PubChem CID23201563
Molecular FormulaC16H18ClNO6
Molecular Weight355.77 g/mol
Exact Mass355.08
IUPAC Namediethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(CC(=O)c1ccc(Cl)cc1)(NC=O)C(=O)OCC
InChIInChI=1S/C16H18ClNO6/c1-3-23-14(21)16(18-10-19,15(22)24-4-2)9-13(20)11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyVHPIQEOGDDPTCO-UHFFFAOYSA-N
XLogP1.52
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.77
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate (CID 23201563) is diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate is CCOC(=O)C(CC(=O)c1ccc(Cl)cc1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate?
The InChIKey is VHPIQEOGDDPTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO6/c1-3-23-14(21)16(18-10-19,15(22)24-4-2)9-13(20)11-5-7-12(17)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate?
diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate has a molecular weight of 355.77 g/mol, XLogP of 1.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]-2-formamidopropanedioate is sourced from PubChem (CID 23201563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).