[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C22H20Cl3NO5 — CID 46649060

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 46649060) has the molecular formula C22H20Cl3NO5 and a molecular weight of 484.76 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
• PubChem CID: 46649060
• Molecular Formula: C22H20Cl3NO5
• Molecular Weight: 484.76 g/mol
• Exact Mass: 483.04
• IUPAC Name: [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
• SMILES: O=C(COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)Nc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C22H20Cl3NO5/c23-14-10-15(24)20(16(25)11-14)26-19(27)12-31-21(28)22(5-1-2-6-22)13-3-4-17-18(9-13)30-8-7-29-17/h3-4,9-11H,1-2,5-8,12H2,(H,26,27)
• InChIKey: OQGJVIXBBSGYCW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.76
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?

The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 46649060) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?

The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)Nc1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?

The InChIKey is OQGJVIXBBSGYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3NO5/c23-14-10-15(24)20(16(25)11-14)26-19(27)12-31-21(28)22(5-1-2-6-22)13-3-4-17-18(9-13)30-8-7-29-17/h3-4,9-11H,1-2,5-8,12H2,(H,26,27).

What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 484.76 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 46649060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).