[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C₁₉H₁₈ClNO₆ — CID 2539752

About [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 2539752) has the molecular formula C₁₉H₁₈ClNO₆ and a molecular weight of 391.81 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

• Compound Name: [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
• PubChem CID: 2539752
• Molecular Formula: C₁₉H₁₈ClNO₆
• Molecular Weight: 391.81 g/mol
• Exact Mass: 391.08
• IUPAC Name: [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
• SMILES: COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C19H18ClNO6/c1-12(22)13-6-7-16(17(8-13)25-2)26-11-19(24)27-10-18(23)21-15-5-3-4-14(20)9-15/h3-9H,10-11H2,1-2H3,(H,21,23)
• InChIKey: DFMNKPYUEAAHLR-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.81
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?

The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 2539752) is [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?

The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)OCC(=O)Nc1cccc(Cl)c1.

What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?

The InChIKey is DFMNKPYUEAAHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-12(22)13-6-7-16(17(8-13)25-2)26-11-19(24)27-10-18(23)21-15-5-3-4-14(20)9-15/h3-9H,10-11H2,1-2H3,(H,21,23).

What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate?

[2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 391.81 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloroanilino)-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 2539752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2539752 — identifiers, structure, computed properties (public domain)

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