2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate

C40H36N2O8 — CID 150652492

About 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate

2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate (PubChem CID 150652492) has the molecular formula C40H36N2O8 and a molecular weight of 672.73 g/mol. Its IUPAC name is 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate
• PubChem CID: 150652492
• Molecular Formula: C40H36N2O8
• Molecular Weight: 672.73 g/mol
• Exact Mass: 672.25
• IUPAC Name: 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate
• SMILES: O=C(NCCOCCOC(=O)c1cccc2cc3ccccc3cc12)C(=O)NCCOCCOC(=O)c1cccc2cc3ccccc3cc12
• InChI: InChI=1S/C40H36N2O8/c43-37(41-15-17-47-19-21-49-39(45)33-13-5-11-31-23-27-7-1-3-9-29(27)25-35(31)33)38(44)42-16-18-48-20-22-50-40(46)34-14-6-12-32-24-28-8-2-4-10-30(28)26-36(32)34/h1-14,23-26H,15-22H2,(H,41,43)(H,42,44)
• InChIKey: JCEDEBIGSZIFJR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate?

The IUPAC name of 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate (CID 150652492) is 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate.

What is the SMILES notation for 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate?

The canonical SMILES for 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate is O=C(NCCOCCOC(=O)c1cccc2cc3ccccc3cc12)C(=O)NCCOCCOC(=O)c1cccc2cc3ccccc3cc12.

What is the InChIKey of 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate?

The InChIKey is JCEDEBIGSZIFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O8/c43-37(41-15-17-47-19-21-49-39(45)33-13-5-11-31-23-27-7-1-3-9-29(27)25-35(31)33)38(44)42-16-18-48-20-22-50-40(46)34-14-6-12-32-24-28-8-2-4-10-30(28)26-36(32)34/h1-14,23-26H,15-22H2,(H,41,43)(H,42,44).

What are the key properties of 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate?

2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate has a molecular weight of 672.73 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[2-[2-(anthracene-1-carbonyloxy)ethoxy]ethylamino]-2-oxoacetyl]amino]ethoxy]ethyl anthracene-1-carboxylate is sourced from PubChem (CID 150652492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).