[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C21H16Cl4N2O3 — CID 3570784

About [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 3570784) has the molecular formula C21H16Cl4N2O3 and a molecular weight of 486.18 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
• PubChem CID: 3570784
• Molecular Formula: C21H16Cl4N2O3
• Molecular Weight: 486.18 g/mol
• Exact Mass: 483.99
• IUPAC Name: [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
• SMILES: Cc1cc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H16Cl4N2O3/c1-10-5-14(11(2)27(10)13-3-4-16(23)17(24)8-13)19(28)9-30-21(29)15-6-12(22)7-18(25)20(15)26/h3-8H,9,26H2,1-2H3
• InChIKey: PXYATMQYRAVDGS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 74.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.18
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?

The IUPAC name of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 3570784) is [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?

The canonical SMILES for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is Cc1cc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)c(C)n1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?

The InChIKey is PXYATMQYRAVDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N2O3/c1-10-5-14(11(2)27(10)13-3-4-16(23)17(24)8-13)19(28)9-30-21(29)15-6-12(22)7-18(25)20(15)26/h3-8H,9,26H2,1-2H3.

What are the key properties of [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?

[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 486.18 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 3570784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).