[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate

C₂₀H₂₆ClNO₅ — CID 139859750

About [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate

[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 139859750) has the molecular formula C₂₀H₂₆ClNO₅ and a molecular weight of 395.88 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 139859750
• Molecular Formula: C₂₀H₂₆ClNO₅
• Molecular Weight: 395.88 g/mol
• Exact Mass: 395.15
• IUPAC Name: [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
• SMILES: CCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C
• InChI: InChI=1S/C20H26ClNO5/c1-7-25-12-26-22-17(23)15(13-10-8-9-11-14(13)21)16(20(22,5)6)27-18(24)19(2,3)4/h8-11H,7,12H2,1-6H3
• InChIKey: VPROLDZYSSOAAO-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.88
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate (CID 139859750) is [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate is CCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C.

What is the InChIKey of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?

The InChIKey is VPROLDZYSSOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-7-25-12-26-22-17(23)15(13-10-8-9-11-14(13)21)16(20(22,5)6)27-18(24)19(2,3)4/h8-11H,7,12H2,1-6H3.

What are the key properties of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?

[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 395.88 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139859750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139859750 — identifiers, structure, computed properties (public domain)

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