2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide

C28H27ClN4O6 — CID 20822654

About 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide

2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 20822654) has the molecular formula C28H27ClN4O6 and a molecular weight of 551.00 g/mol. Its IUPAC name is 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

• Compound Name: 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
• PubChem CID: 20822654
• Molecular Formula: C28H27ClN4O6
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide
• SMILES: CCOn1c(=O)n(C(C(=O)Nc2cc(C)ccc2Cl)C(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C28H27ClN4O6/c1-4-39-33-28(37)32(27(36)31(33)17-19-8-6-5-7-9-19)24(25(34)20-11-13-21(38-3)14-12-20)26(35)30-23-16-18(2)10-15-22(23)29/h5-16,24H,4,17H2,1-3H3,(H,30,35)
• InChIKey: OJTJIZNVKIPGHG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 113.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?

The IUPAC name of 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide (CID 20822654) is 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide.

What is the SMILES notation for 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?

The canonical SMILES for 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide is CCOn1c(=O)n(C(C(=O)Nc2cc(C)ccc2Cl)C(=O)c2ccc(OC)cc2)c(=O)n1Cc1ccccc1.

What is the InChIKey of 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?

The InChIKey is OJTJIZNVKIPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O6/c1-4-39-33-28(37)32(27(36)31(33)17-19-8-6-5-7-9-19)24(25(34)20-11-13-21(38-3)14-12-20)26(35)30-23-16-18(2)10-15-22(23)29/h5-16,24H,4,17H2,1-3H3,(H,30,35).

What are the key properties of 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide?

2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 551.00 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzyl-2-ethoxy-3,5-dioxo-1,2,4-triazolidin-4-yl)-N-(2-chloro-5-methylphenyl)-3-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 20822654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).