ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate

C13H15Cl2NO4 — CID 19096872

IUPACethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(OC)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4/c1-4-20-12(18)13(2,19-3)11(17)16-10-6-8(14)5-9(15)7-10/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyASLSNDASZMGIDE-UHFFFAOYSA-N
MW320.17 g/mol
LogP2.90
Rot. Bonds5

About ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate

ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate (PubChem CID 19096872) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate
PubChem CID19096872
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Nameethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(OC)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2NO4/c1-4-20-12(18)13(2,19-3)11(17)16-10-6-8(14)5-9(15)7-10/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyASLSNDASZMGIDE-UHFFFAOYSA-N
XLogP2.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate (CID 19096872) is ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate is CCOC(=O)C(C)(OC)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate?
The InChIKey is ASLSNDASZMGIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c1-4-20-12(18)13(2,19-3)11(17)16-10-6-8(14)5-9(15)7-10/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate?
ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate has a molecular weight of 320.17 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dichloroanilino)-2-methoxy-2-methyl-3-oxopropanoate is sourced from PubChem (CID 19096872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).