2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide

C31H33IN2O5 — CID 126278473

About 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide

2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide (PubChem CID 126278473) has the molecular formula C31H33IN2O5 and a molecular weight of 640.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide
• PubChem CID: 126278473
• Molecular Formula: C31H33IN2O5
• Molecular Weight: 640.52 g/mol
• Exact Mass: 640.14
• IUPAC Name: 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C31H33IN2O5/c1-3-34-22-12-8-14-24(35)29(22)28(30-23(34)13-9-15-25(30)36)19-16-21(32)31(26(17-19)38-4-2)39-18-27(37)33-20-10-6-5-7-11-20/h5-7,10-11,16-17,28H,3-4,8-9,12-15,18H2,1-2H3,(H,33,37)
• InChIKey: PNEYXPYCZQQJKZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.52
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide (CID 126278473) is 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide is CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide?

The InChIKey is PNEYXPYCZQQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33IN2O5/c1-3-34-22-12-8-14-24(35)29(22)28(30-23(34)13-9-15-25(30)36)19-16-21(32)31(26(17-19)38-4-2)39-18-27(37)33-20-10-6-5-7-11-20/h5-7,10-11,16-17,28H,3-4,8-9,12-15,18H2,1-2H3,(H,33,37).

What are the key properties of 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide?

2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide has a molecular weight of 640.52 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)-6-iodophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126278473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).