methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate

C12H12Cl2FNO4 — CID 156838796

IUPACmethyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate
SMILESCCOC(F)(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H12Cl2FNO4/c1-3-20-12(15,11(18)19-2)10(17)16-9-5-7(13)4-8(14)6-9/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyGUKUVJNKURNMMJ-UHFFFAOYSA-N
MW324.14 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate

methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate (PubChem CID 156838796) has the molecular formula C12H12Cl2FNO4 and a molecular weight of 324.14 g/mol. Its IUPAC name is methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate
PubChem CID156838796
Molecular FormulaC12H12Cl2FNO4
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC Namemethyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate
SMILESCCOC(F)(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OC
InChIInChI=1S/C12H12Cl2FNO4/c1-3-20-12(15,11(18)19-2)10(17)16-9-5-7(13)4-8(14)6-9/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyGUKUVJNKURNMMJ-UHFFFAOYSA-N
XLogP2.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate?
The IUPAC name of methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate (CID 156838796) is methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate?
The canonical SMILES for methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate is CCOC(F)(C(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)OC.
What is the InChIKey of methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate?
The InChIKey is GUKUVJNKURNMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO4/c1-3-20-12(15,11(18)19-2)10(17)16-9-5-7(13)4-8(14)6-9/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate?
methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate has a molecular weight of 324.14 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dichloroanilino)-2-ethoxy-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 156838796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).